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Solid State Physics - Science topic

Theory and applications of solid-state physics.
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Solid state Physics
Material science
Nanomaterials
Characterization
Analysis
Writing
Describe and dissucation the results
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whats your domaine?
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Why nobody talks about the momentum mismatch of bulk phonon polariton as they do in surface phonon polariton? Thanks!
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Abhisek Roy your answer is the same with chatgpt.
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Using python codes, the output image lags so much that I am unable to tune the code.
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If you have done DFT calculations, you can use the wannier90 code to calculate the wannier function, and use the xcrysden software to plot a 3-dimensional image of the s,p,d orbitals.
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Hello dear researchers
Please I have a problem with pdos using qe
I have calculated dos, and I get it, but when I calculated pdos using projwfc.x, I got 0 values for all orbitals!!!!
I used paw pps and I don't know why this happen?
Please if someone can help me or met this problem before!?
I put some files attached here: dos.in, projwfc.in and some orbitals files (all pdos files are set to 0, you can see that all the columns are 0)!!
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Thanks Professor Merve Özcan
I am working on vanadate materials, I think they are so complex, they take a lot of time in calculations
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Let's say we have a standard, regular hexagonal honeycomb with a 3-arm primitive unit cell (something like the figure attached; the figure is only representative and not drawn to scale). The bottommost node is taken as the source of wave input and the ends of the left and right arms are taken as destinations such that Bloch's condition can be applied as qleft = eik1 qbottom and qright = eik2 qbottom. I wish to learn how would an iso-frequency contour plot be plotted post performing the dispersion analysis. Thanks in advance.
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Düzgün altıgende kenarlar eş ve oluşan eşkenar üçgenler aynı olduğu için heryerde simetriktir. Bu yüzden oluşan grafik düzgün doğrusal olur.
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Hello, I am an engineer who deals with etching processes.
I'm trying to study the etching process and would like to ask which book would be good to study.
I graduated from the Electronics Department, not the Materials Department, so I don't know anything about chemical reactions and intermolecular bonds based on bond energy. Please tell me what book I should study. (I wonder if solid state physics is correct!)
thank you a lot
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Fabrication Engineering at the Micro and Nanoscale by Stephen A. Campbell would be a decent starting point.
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I would like to get the enthalpy as a function of temperature for BCC lithium at zero pressure.
I have performed a series of NVT simulations with 500 atoms using a Nose-Hoover thermostat at the corresponding equilibrium volumes (found using the volume average of NPT simulations) and calculated the enthalpy as 𝐻=𝑈+𝑝𝑉 which at zero pressure is just the total energy in the simulation. When I compare the result with experimental values from NIST referenced to the enthalpy at 0K, the enthalpy I get is significantly higher.
Things I've thought about:
  1. It is not an offset so it's not like a constant contribution like zero point energy is missing and besides the referencing should fix that.
  2. It is not a constant factor difference either and I think my units are fine.
  3. The pressure is indeed 0 and fluctuates by about 0.005GPa which is tiny i.e. pV term fluctuation is less than 1meV/atom
  4. The simulation is stable, it remains BCC the entire team as seen from Common Neighbor Analysis and the eye test.
My questions are:
  1. Am I thinking about this wrong? Is there some reason why this is not a valid simulation protocol for getting the enthalpy of a solid? Perhaps a classical simulation near 0K is not valid since quantum effects dominate?
  2. Am I missing some term? It would have to be a decreasing function of temperature and any other contribution such as electronic enthalpy (from integrating electronic heat capacity) would make it worse by increasing the enthalpy
  3. Is there a paper where someone has computed the enthalpy as a function of pressure of a solid using MD/DFT, ideally near 0K?
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Just from the nice pic, I think the data different between MD and exp. is fairly closed from my point.
A small tip is that in exp. materials often consist of defects, vacancies, dislocation, grain boundaries and so on but in MD the materials is a perfect crystal in your case.
So I think you can accept this result.
And if you're not satisfied, I would like to propose two aspects which you can do furhter tests.
1. increase the number of atoms in the system. A big system would result in better results( or not).
2. chose a "good" potential. A good potential is critical to the properties of systems. Before you do further production run, a systematical tets of exsists potentials is essential.
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Hello everyone,
I am doing a calculation with QE version 7.2 and thermo pw version 1.8.2.
The files running fine with the quantum espresso but giving error while running it with thermo pw.
Error in routine initialize_elastic_cons (1):
Laue class not available
thermo_control file is here:
&INPUT_THERMO
what='scf_elastic_constants',
frozen_ions=.FALSE.
continue_zero_ibrav=.TRUE.
find_ibrav=.TRUE.
I tried all the possible ways but failed. Kindly help.
Note : I am doing it with ibrav=0 for a material with FCC structure with suitable cell parameter block.
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This error can occur when there is an inconsistency or an issue with the input settings.
Few suggestions:
1. Verify Input Files: Double-check your input files, especially the thermo_control file. Ensure that all the required input parameters are correctly specified. Pay attention to the crystal structure information, such as lattice parameters, atomic positions, and symmetry settings.
2. Check Thermo PW Version Compatibility: Ensure that the version of thermo_pw you are using (version 1.8.2) is compatible with your QE version (7.2). Incompatibilities between different versions can sometimes lead to errors. Consider updating or matching the versions of both codes if necessary.
3. Review the Crystal Symmetry: For an FCC crystal structure (ibrav=0), it is crucial to specify the correct symmetry settings. Make sure that the crystal symmetry information, including the space group or lattice vectors, is accurately defined. Incorrect symmetry settings can lead to issues with determining the Laue class.
Hope it helps:credit AI
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Hi everyone,
Some crystalline solids are covered by an amorphous layer at the surface. Are these amorphous/disordered surfaces usually directly observed by microscopic techniques?
If yes, could some literature (e.g. some review articles or some systematic SEM/TEM studies) be kindly referenced here? I'm mainly interested in metal oxides, more specifically transition aluminas, but anything relevant will be appreciated.
I would like to see a crystalline bulk and a gradual or abrupt disordering towards the surface. Also, the extent of surface disorder as a function of particle size.
Best regards,
Jamal
P.S. I previously asked a similar question and I unfortunately got unsatisfactory answers. So please answer only if you have specific responses.
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Hello, I wish to measure temperature dependent resistivity of ferromagnetic semiconductors which are prepared by thermal decomposition and are in powder form. Solid pellets of these are formed by using a hydraulic press. While I have equipment for the basic characterization, I am looking for to establish collaboration to measure temperature dependent resistivity of the samples. We are also fabricating superconductors and the collaboration will be established to that field also. Looking forward to replies.
Thanks
Azeem
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Dear Dr. Azeem,
1) What is the temperature range that you are interested.
2) What kind of samples do you have, crystals, ceramics or thin films
so that I can see if anyone can help you out.
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Metal-halide perovskites are known to degrade under UV illumination at wavelengths seen in solar radiation.
At far higher energy irradiation as that used in Ultraviolet photoemission spectroscopy measurement (photon energy at 21.22 eV(He I) and 40.81 eV (He II)), will perovskites undergo some type of degradation/decomposition? Does the degradation happen immediately at illumination or occur over a long term?
How robust/stable is metal-halide perovskite under high energy photon bombardment?
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Hello,
From my experience, I successfully performed UPS measurements and determined valence band position of a 2D perovskite thin film. It was consistent with a literature data.
However, there is a couple of tricks. As you know, He radiation penetration is about 2-3nm. So any little contamination of a surface will cause inaccurate measurements. Normally, etching ion gun is used to clean a specimen surface before measurements. Though the perovskite surface wont withstand that. Therefore your samples must be super fresh.
Also, your samples must me deposited on a conductive surface such as ITO/FTO.
My samples were disposed after measurements, so I didn't check its condition, but I wouldn't say that degradation happens immediately.
Hope it helps you
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The existence of anti-phase domain boundaries (APBs) in polycrystalline materials is usually established by electron microscopic techniques (SEM/TEM) [1] and is also discussed in diffraction data analyses.[2]
I don’t have a good familiarity with TEM/SEM (and I’m very open to be educated here) but it doesn’t seem convincing enough to look at some microscopic images with atomic level resolution where APBs are found as a straight line (or arbitrarily curved line as in Figure 7 in ref. 1) forming a boundary/wall between the two domains in the same particles, while there is no disorderliness of any sort around and away from the APB.
The reason I’m raising this point is that particle surface is usually more disordered than any kind of defects in the bulk. In fact, it’s even well established that the surface of solid particles behave more or less like a liquid layer [3], and the smaller the particle size the thicker the liquid layer at the surface. And yet, in the TEM images of nanoparticles that I have seen in some articles there is(are) only the APB(s) visible, and no sign of the bigger unavoidable inherent surface disorder.
Is it possibly due to the fact that in TEM, the electrons pass through the particles and form an image which is influenced by the bulk of the particle? If so, why then the rest of the atomic arrangements within the domains look nearly perfect (i.e. as if it’s a single layer of pointy ordered atoms)?
And as for diffraction data, APBs affect some of the reflections selectively but usually there are different broadening contributions which make it challenging to disentangle. Nevertheless, at least the existence of planar defects like APBs is indicated in diffraction patterns.
Any input would be appreciated.
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Thank you for the detailed answer. So, in principle it's possible but challenging.
I'm actually not going to be a TEM operator in the future (I'm not planning to), so I'll not need to know all the experimental problems and considerations. I mainly wanted to know how much I can rely on the data that I see in the literature (I gave a specific reference to an article in the question).
It's good anyways to have general information about it, so thank you for your time.
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Has anyone encounter Bratu equation (1D second order differential equation) in electronics, solid state physics or optics problems? So far I am aware that Bratu equation is found in chemical combustion problem.
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Yes, the Bratu equation has several applications in science, particularly in the fields of nonlinear dynamics, mathematical physics, and engineering. The Bratu equation is a second-order nonlinear differential equation that can be written as:
u'' + λe^u = 0
where u(x) is the unknown function, λ is a constant parameter, and e is the base of the natural logarithm.
Some of the applications of the Bratu equation are:
  1. Diffusion processes: The Bratu equation can be used to model diffusion processes in various fields such as biology, physics, and chemistry. The equation can help to study the diffusion of particles or molecules in different media, including porous media.
  2. Pattern formation: The Bratu equation is also used in the study of pattern formation in various systems such as chemical reactions, thermal convection, and biological systems. The equation can help to understand the formation of spatial patterns that arise due to nonlinear interactions in such systems.
  3. Nonlinear dynamics: The Bratu equation is an example of a nonlinear differential equation and has been studied extensively in the field of nonlinear dynamics. The equation exhibits a rich variety of dynamical behaviors, including bifurcations, chaos, and multi-stability.
  4. Electrical engineering: The Bratu equation can be used to model the behavior of electrical circuits, particularly in the study of circuit oscillators and filters.
In summary, the Bratu equation has several applications in science and engineering, particularly in the study of nonlinear dynamics, pattern formation, diffusion processes, and electrical engineering.
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I am trying to order a doped sputtering target of Indium Antimonide (InSb) and would like to dope it with Tellurium (Te). The desired carrier number density is about 5x1018/cm3. How to convert this to wt%? As I need to specify how much wt% of Te I need to add in InSb.
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The atomic mass of Te is 127.6 u, so you need 5x127.6x1018 u Te/cm3 assuming every Te atom creates a carrier (if not, multiply by a corresponding factor). This corresponds to 1.06x10-3g Te/cm3. The density of InSb is 5.75g/cm3. Now, technically you would have to sum up atom numbers and divide by the overall count, but the difference is negligible when we have orders of magnitude in difference as in this case. So you can approximate by 1.06x10-3/5.75=1.8x10-4 which equals 0,018%.
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I have calculated the Spin Magnetic moment for all individual atoms of a 2-D material via simulation. Is the total magnetic moment of this 2-D material just the sum of all individual magnetic moments?
Spintronic
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Dear Prof. Robin Singla
In addition to the right answer by Prof. Xavier Oudet , I can advice to check the monograph by Frederick Reif "Fundamentals of Statistical and Thermal Physics", McGraw Hill, 1965
First chapters are based on the analysis of a total magnetic moment M with lots of examples worked out for different cases from the perspective of Statistical Mechanics methods of distribution (binomial and gaussian).
Kind Regards.
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Is vortex state usefull for any mechanism.If so where it is employed .
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Vortex stat is the state at which superconductivity and magnetism coexist. It is very important for applications.
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Hello everyone, Can anyone help in understanding the sqroot notation of supercell? and how to transform one supercell of a crystal system to another via vesta or any other application. I wish to transform the hexagonal unit cell of MoS2 to 9 X 4 sqrt3 rectangular supercell.
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Thank you so much Khagesh Tanwar for your help!
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Hello all, I'm attempting to analyze the effect of defects on the electronic structure by adding them into a 4x4x4 supercell and looking at the band diagrams. I've only done band calculations for unit cells before and so wanted to clarify a couple of things. I know introducing the defects will break my symmetry (cubic) but I thought that it will still be 'near cubic' symmetry and that I could still treat it as cubic and get meaningful information by looking at those lines of symmetry (gamma to X, X to M, M to Gamma, Gamma to R, R to X and R to M). I expected to see 4x repeats along each line of symmetry due to using the supercell instead of the unit cell, but that's not what I got. Also I'm realizing that since I have an even number of super cells 0.5 0.5 0.5 is not the same point as it would be for a unit cell. Does anyone have a source for how to address this or do I just need to go through all of the geometry shifting in K Space manually? I found a couple of old links but they're all broken.
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I am quite confused. I know that parallel planes do have the same Miller indices. However, as you can see from the attached XRD pattern, there is (003) family of planes having different Miller indices. Why so? What actually happening here
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you are right, all these peaks arise from parallel planes.
The 003 planes are paralell to the 006 planes, and paralled to the 009 planes etc, but parallel to the 002 and the 001 planes as well.
However their interplanar distances are different und thus the diffraction peaks show up at different angles
Alltogethers all these planes are multiple order planes of the 001 plane.
Please remind the Bragg law:
n*lambda= 2*d*sin(theta)
You may rewrite this equation as:
lambda= 2*d/n * sin(theta)
one also has for any d(h,k,l)/n = d(nh,nk,nl)
You may check the validity of this equation for all crystal systems.
The formulas for dhkl are for example summarized in the attachment, taken from the Klug&Alexander book on 'X-Ray Diffraction Procedures'...
Ggod luck and
best regards
G.M.
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The basic scenario where the graph is exponential and we may extrapolate to obtain the bandgap in eV is suggested in research publications on energy bandgap approximation using Tauc Plot. Which peak, however, should I take into account for extrapolation when there are multiple peaks in a Tauc Plot?
The appropriate figure is included.
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Have a nice time and good day!
Please read these papers, you will find what you want:
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In this model, the number of density of available states for the charge carriers near Fermi level comes around 10^22. Will this much number come for bulk insulating ceramics. For the calculation of number of density of available states for the charge carriers near Fermi level, f0 (resonance frequency) is taken as 10^13Hz. Why? Could you please help me.
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I humbly suggest this video.. CBH fitting using Origin 2019 software is included
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Do you consider yourself a real scientist in your field?
As for me, I don't because I don't know the answer of many basic questions in solid-state physics. For instance, from what's the energy origin of orbitalizing electrons? Is is the thermal energy at T>0 or some sort of quantum energy or both? What's exactly the group velocity of orbitalizing electronic waves and its relation to the ground state energy and thermal energy near T=0. I know there exist so many formal definitions of all the above terms! But is the exact relation between them? In particular, the quasi-free electrons in the conduction band (at T>0) what is exactly the nature of their (so-called) velocity in equilibrium, in the inter-collisional paths (between successive scattering with atoms )? Is is just their thermal velocity? or combination of this thermal velocity with some sort of quantum energy?
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Agree on that point, Prof. Waldemar Łasica
Best Regards.
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I am trying to calculate Band structure for the electrode in Siesta. It is a supercell as it should be. Can any one tell me how to unfold the degenerate bands in band structure plot so that I can compare it with transmission?
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Dear RG community members, in this thread, I will discuss the similitudes and differences between two marvelous superconductors:
One is the liquid isotope Helium three (3He) which has a superconducting transition temperature of Tc ~ 2.4 mK, very close to the absolute zero, it has several phases that can be described in a pressure - P vs temperature T phase diagram.
3He was discovered by professors Lee, Oshero, and Richardson and it was an initial point of remarkable investigations in unconventional superconductors which has other symmetries broken in addition to the global phase symmetry.
The other is the crystal strontium ruthenate (Sr2RuO4) which is a metallic solid alloy with a superconducting transition temperature of Tc ~ 1.5 K and where nonmagnetic impurities play a crucial role in the building up of a phase diagram from my particular point of view.
Sr2RuO4 was discovered by Prof. Maeno and collaborators in 1994.
The rest of the discussion will be part of this thread.
Best Regards to All.
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The following blog discusses inverse problems in statistical mechanics.
One of those problems elaborated is how to establish ground zero in physics as a fundamental basis for studying the physical properties of a particular state:
Worthly to read, I recommend it.
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Material Characterization, Solid State Physics, Surface Science, Spectroscopy, Diffraction
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diffraction - some phenomena at costant freqyency
spectroscopy - as result of frequency variation
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What are the books/articles to study the crystal structure of nanoferromagnetic materials?
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Dear S
You didn't specify any magnetic materials compounds. Find the crystal structure of nanoscale ferromagnetic materials using JCPDS CARD.
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I am looking for research articles, which describe the synthesis process of Mn3O4 thinfilm on a substrate by a spin coating method.
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Thanks Respected Aref Wazwaz sir, for sharing helpful information.
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when a 2DEG is subjected to the magnetic field, the energy is split in the form of Landau levels. and the QHE is explained on that basis. however, in the case of quantized resistance is obtained without a magnetic field. then how Landau levels are formed in QSHE?
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Dear Shlu,
As shown in 4he attached figure , the charge current flows from left to right through a conductor Hall bar. If the charge current is non-polarized (with equal numbers of spin-up and spin-down electrons), the spin imbalance does not induce a charge imbalance or transverse voltage at the Hall cross. If electrons, which are polarized in the direction of magnetization M, are injected from a ferromagnetic electrode while a circuit drives a charge current (I) to the left, a spin imbalance is created. This produces a spin current (IS) without a charge current to the right of the electrode. Spin–orbit interactions again separate spin-up and spin-down electrons, but now the excess of one spin type leads to a transverse charge imbalance and creates a spin Hall voltage, VSH. As the distance, L, between the electrode and the Hall cross increases, the voltage signal decreases, allowing the decay length of spin currents (spin diffusion length lsf) to be measured. More details about SQHE will be presented in Chapter 9 of my Book, about spin transport in nanostructures.
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In non-local measurements, we apply current between two leads and measure voltage on different leads away from the current leads. to calculate resistance, do we need to divide the non-local voltage by current - as such current is not flowing through the voltage leads?
can you please suggest good literature on non-local measurements?
Thanks
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Dear Shalu Pathak, in addition to all the interesting answers,
To understand the role of nonlocality between the current ja(z) and the electrical field applied Eb(z´) to a normal metal, i.e.,
ja(z) = (integral from 0 to infinite) K(z,z')ab Eb(z´)
where the radius of the kernel K(z,z')ab ~ l (the mean free path) please review section 3 of the classical work:
Best Regards.
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I have several confusions about the Hall and quantum Hall effect:
1. does Hall/QHE depend on the length and width of the sample?
2. Why integer quantum Hall effect is called one electron phenomenon? there are many electrons occupying in single landau level then why a single electron?
3. Can SDH oscillation be seen in 3D materials?
4. suppose if there is one edge channel and the corresponding resistance is h/e^2 then why different values such as h/3e^2, h/4e^2, h/5e^2 are measured across contacts? how contact leads change the exact quantization value and how it can be calculated depending on a number of leads?
5. how can we differentiate that observed edge conductance does not have any bulk contribution?
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You distinguish a normal classical Hall efect from a Quantum Hall effect.
Normal size devices exhibit the first, contain considerable number of electrons.
The magetic field acting on the current pushes electrons to one side of the device
and is counteracted by the Hall voltage set up from charge accumulation. Proportionality between magnetic field and Hall voltage for steady current.
Quantum devices contain fewer electrons in narrow or small devices (Nanostructures) . The magnetic field provokes the equivalent of Landau levels that contain the states for electrons. These pass at regular intervals as the magnetic field increases. Thus there are regular jumps
in the electron conductance as magnetic induction increases.(In single electron conductance, or normal quantum hall effect
The fractional quantum Hall effect is believed to be the consequence of electron interactions and quasi particle formation. This is an extremly complicated phenomena, and not nearly as well understood as many would have you believe.
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When a material is in a Topological state, the conduction in 2D TI is due to the edge channel. If I am using a Hall bar structure where I am doing Non-local measurements as can be seen from the attached file. Many papers say that there is edge conductance of h/e^2 corresponding to one edge channel. If in a Hall bar there are 6 terminals. this is distributed as 1:5 and each channel show h/6e^2 resistance. I do not understand why there is only h/6e^2 resistance even though voltage measurement is done at one terminal? please help
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I will second Hadi Jabbar Alagealy here, that paper is all.
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What are the quantum materials? Quantum phenomenon takes place in every material at atomic level. then how to define quantum materials? is Iron (magnetic materials) quantum material as it shows magnetism which is the quantum phenomenon? if not then what are quantum materials?
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Quantum materials are I believe are those materials that exhibit wave behavior, or equivalently particle-wave duality.
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Generally, we always try to give low input to operate a device. What are the minimum values of voltage for CMOS technology and magnetic field for spintronics technology?
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Please tell me more
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Dear and Distinguished Fellows from the solid-state physics RG community.
Does have anyone read after 20 years the preprint from Prof. Laughlin A Critique of two metals?
I read it when I was a PhD student. I think his opinion after 20 years deserves more attention. Please, feel free to follow down the link to the arXiv preprint if somebody has an interest and please leave your opinion:
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Theoretical calculation of electrons in spin down states of half and full heusler alloys.
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please Saravanan L can you tell me the value of DOS in metal ?
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Just curious to make a list of recommended books/study materials explaining Magnetism in condensed matter physics preferably with emphasis on Quantum Magnetism.
I would be glad if you give some references from Bachelors to Ph.D. level.
Thanks & Regards,
KP
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Dear Kaushick Parui , In addition to all those mentioned, the chapter VII of the book:
Statistical Physics, part II: Theory of the Condensed State, Vol. 9 by E. Lifshitz, L. Pitaevskii Elsevier, 2013.
for the Ph.D. Level - Theory. Mainly talks about magnons.
Best Regards.
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Does electron mobility only depend on the presence of an electron in the conduction band, or low band gap? Please explain.
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Because this question is a basic question I would like to give an answer for it.
In solids when one applies on it an electric field the free charges in it either electrons of holes drift with a steady sate velocity which is proportional to the electric field such that vd=mu E.
The mobility itself mu= q Tau/m*
where q is the electronic charge, Tau is the relaxation time and m* is the effective mass. As said before of one wants to increase mu one has to increase Tau and decreases the effective mass.
The effective mass is a material property because it is related to the second derivative of the energy with momentum of the energy band structure at the minimum of the conduction band and maximum of the valence band.
But the quantity which can be controlled to some extent is the relaxation time Tau.
There are two main scattering mechanisms, the thermal vibration of the lattice and the other is the impurity and crystallographic defects.
One can the thermal vibration by decreasing the temperature.
And one can reduce also the impurities and crystallographic defects.
It remains one point In mosfet transistors the electrons move in a surface channel and they get scattered at the surface defects. In order to avoid such surface scattering one builds a potential well under the surface in which the electrons can move without scattering at the surface because they are not allowed to exist at the surface.
For more information about the mobility please follow the link:
Best wishes
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In the (electro-) conducting materials, as I know, there is an energy gap between the valence band (VB) and the conduction band (CB) that can be brought to or near-to the Fermi level by doping (p-type or n-type dopant).
But ( My question is ), If I want to design a (semi- or super-) conductor's materials (inorganic or polymeric) , Which properties would I look for? and, also, Which characterizations would I consider for the properties' investigations? What are the requirements for the materials' property (with regard to its band structure) to achieve the considered structure-property relationships (or requirements ) for the preparation of the conducting materials?
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Indeed Dear Ahmed MS Dawelbeit it is a very interesting and subtle question, refer to it as a localization phenomenon is one way since electrons can be seen as wave packets that can be or not well defined within the structure (metal, either metallic polimer).
In general, we have a kinetic criterium with three well-defined regions, the product "l . kF", since we understand localization as the absence of diffusion of any kind of waves in a disordered medium.
Please check for the case of metallic polymers, the following reference:
Alan J. Heeger, 2003, The Critical Regime of the Metal-Insulator Transition in Conducting Polymers: Experimental Studies. Condensation and Coherence in Condensed Matter, pp. 30-35
it is very instructive
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Dear RG community, this review thread is about the role of RKKY interaction in solid-state physics. I want to learn more about it. I would like to know for example, what physics effects RKKY describe well.
The RKKY exchange interaction (Ruderman - Kittel - Kasuya - Yosida) is defined as an indirect exchange interaction between magnetic ions, carried out through itinerant conduction electrons.
In rare-earth metals, whose magnetic electrons in the 4f shell are shielded by the 5s and 5p electrons, the direct exchange is rather weak and insignificant and indirect exchange via the conduction/itinerant electrons gives rise to magnetic order in these materials.
Some initial clarifications:
  1. For this thread, the are two types of electrons: itinerant or conduction electrons and localized electrons.
  2. Indirect exchange is the coupling between the localized magnetic moments of magnetic metals via the conduction electrons, while direct exchange occurs between moments, which are close enough to have sufficient overlap of their wavefunctions.
RKKY interaction takes place in metals and semiconductors, where itinerant electrons mediate the exchange interaction of ions with localized oppositely directed spins, partially filled d and f shells.
The physical mechanism is the following: Conduction/itinerant electrons interact with the effective magnetic field of the i-th site of the crystal lattice and acquire a kind of spin polarization. When passing through the next lattice site, relaxation of the magnetic moments of the electron and the site will cause mutual changes in both the spin polarization and the spin of the lattice site.
Hereby, RKKY can be described using the concept that conduction electrons move in an effective field created by a localized magnetic moment of one site.
[1] M.A. Ruderman and C. Kittel, Phys. Rev. 96, 99 (1954).
[2] T. Kasuya, Prog. Theor. Phys. 16, 45 (1956).
[3] K. Yosida, Phys. Rev. 106, 893 (1957).
[4] D. I. Golosov and M. I. Kaganov, J. Phys.: Condens. Matter 5, 1481-1492 (1993).
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The following paper is worth mentioning in this thread:
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Spin orbit torque (SOT) switching of ferromagnetic layer with perpendicular (Out-of-plane) magnetization requires an additional in-plane magnetic field along the direction of applied charge current.
Could any one please give a lucid explanation for the need of such in-plane magnetic field and also please explain symmetry of which is broken by this applied field?
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Magnetization switching by current-induced spin-orbit torques (SOTs) is of great interest due to its potential applications for ultralow-power memory and logic devices. In order to be of technological interest, SOT effects need to switch ferromagnets with a perpendicular (out-of-plane) magnetization. Currently, however, this typically requires the presence of an in-plane external magnetic field, which is a major obstacle for practical applications. Here we report for the first time on SOT-induced switching of out-of-plane magnetized Ta/Co20Fe60B20/TaOx structures without the need for any external magnetic fields, driven by in-plane currents. This is achieved by introducing a lateral structural asymmetry into our devices during fabrication. The results show that a new field-like SOT is induced by in-plane currents in such asymmetric structures. The direction of the current-induced effective field corresponding to this new field-like SOT is out-of-plane, which facilitates switching of perpendicular magnets. This work thus provides a pathway towards bias-field-free SOT devices.
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What is the Exciton's Bohrs Radius? of :
- Boron Nitride (BN)
- Graphite
Anyone know ?,
Or have seen one of these in a paper ?
I'll appreciate it !
Regards !:)
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for the exciton Bohr radius ofhexagonal boron nitride
please see the abstract of:
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The term Condensed Matter is a synonym of Solid-state Physics. Recently, many scientists and researchers replaced their field of specialty and use the term Condensed matter, with its two branches (Soft and hard Condensed matter Physics) to identify weakly-coupled and strongly coupled materials. However, condensed mater includes solids and liquids. If you are interested in these topics, which term you prefer (e.g., to talk about superconductors) and why?
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Solid-state Physics, go back to the old terminology, Prof. Muhammad Hamza El-Saba
I elaborate, nowadays we see many papers with titles such as "nematic supercoductors", but as far as I can recall, a solid-state crystal (solid-state) is not a nematic liquid crystal (condensed matter liquid phase, not just fluid one).
The phenomenological physics based on "free Helmholtz & Gibbs energies" for liquid crystals is something really very "very" hard to calculate and to study, and that is only the classical part of the subject. I cannot imagine how is to deal with by adding quantum correlated many-body phenomena to systems such as liquid crystals.
I can advise reading chapter VI on "the mechanics of liquid crystals" from the book: Theory of Elasticity by Lifhsitz Kosevich & Pitaelskii, 1986, Elsevier, which was previously the Landau Lifshitz VII volume, to understand what I mean.
Best Regards.
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Hello all
I am currently working on lead halide perovskites that are bromine-based. The issue with my material is that it falls out of phase very quickly under ambient settings, and I am trying on ways to keep it more stable, such that its PL also does not degrade. Any suggestions on how I can solve this problem?
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Dear Jitesh Pandya many thanks for your very interesting technical question. te synthesis and processing of lead-perovskites is an important current research topic worldwide. Thus there is a large body of scientific literature available worldwide. From the outside it is difficult to solve your specific problem without knowing the detailed reaction conditions (target compound, starting materials, solvent etc.). For an alternative synthesis of methylammonium lead bromide perovskite nanocrystals using ionic liquids please have a look at the following relevant article:
A facile, environmentally friendly synthesis of strong photo-emissive methylammonium lead bromide perovskite nanocrystals enabled by ionic liquids
Unfortunately this paper has not been posted as public full text on RG. However, the Supplementary Information is freely available (see attached pdf file).
Also please have a look at this potentially useful paper:
Blue-luminescent organic lead bromide perovskites: highly dispersible and photostable materials
There are also a number of interesting references describing the crystallization of lead bromide perovskite materials. For example, please go thorough the following Open Access articles:
Synthesis of centimeter-size free-standing perovskite nanosheets from single-crystal lead bromide for optoelectronic devices
and
Optical Characterization of Cesium Lead Bromide Perovskites
Moreover, I strongly suggest that you use the "Search" function of RG to find and access relevant articles in this field. As an example, you could search e.g. for the term "lead bromide perovskite" and then click on "Publications":
This will provide you with a long list of useful articles.
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Hi There,
I am doing a simulation in COMSOL to find the carrier concentrations in an abrupt p-n junction. The donor and acceptor concentrations are (Nd=3*10^26, Na=10^24) respectively. Unfortunately, there is a mismatch between theoretical and simulated results.
Please read the attached document carefully to understand my question.
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Hello Rana Dey ,
I know that mine will be a rather late answer, but I think I'd better write my opinion.
I think your n-type doping creates a "degenerate semiconductor". If your semiconductor is silicon, if the doping concentration is above 1024 m-3, doped silicon is usually regarded as degenerate, for which the expressions you use (e.g. p=ni2/ND in the n-type region) will start to fail representing the behavior.
Atomic density of silicon is 5x1028 atoms/m3 and the doping concentration should remain much smaller than this, however your n-type doping is not sufficiently small (ND=3x1026 m-3, which means per 100 silicon atoms you have roughly 1 donor atom, which means the semiconductor is degenerate. However, for your p-type doping, NA=1024 m-3, you are at the "official" limits for silicon, so it can be assumed not degenerate yet, for which the expressions can still be valid).
Best regards...
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Generally, when we calculate the carrier density in 2DEG from SdH oscillations (Field dependence of sheet resistance) and QHE (field dependence of Hall resistance) it should match. In some cases it was found that carrier density calculated using both data differ. What is the reason behind this difference? What is the physics behind the calculation of carrier density from SdH oscillations and Hall resistance data?
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It is because SdH oscillation can only occur for those carriers with sufficiently high mobility, whereas in a Hall measurement all carriers are taken into account. So, in cases where transport happens through multi carriers with both high and low mobilities, you may notice such a difference in the value of carrier density obtained from these two measurements.
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i have taken structural mechanics
solid state physic
my design is rectangle shape cantilever.one end fixed and another end will be free.
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Dear Vasu Babu, You can easily plot the frequency with the number of mode and displacement plot by taking a line plot or point plot group. You can also find lots of tutorials in the COMSOL blog.
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Dear RG community, the unitary limit in the amplitude of dispersion * in QM is very complicated and elusive to explain, although there are firmly pieces of evidence, that unconventional superconductors such as HTCSs and Heavy Fermions are mostly in the strong scattering unitary limit at very low energies (temperatures) and a certain range of dopping by non-magnetic impurities. There are also pieces of evidence that point to the same conclusion in Fermi & Bose atomic gases ~,#.
We will publish a preprint on this topic.
I will showcase 3 references in this thread, for now:
* 1. Quantum Mechanics (non-relativistic theory) Landau & Lifshitz, Chapter XVII on elastic collisions, Pergamon, 1977.
+ 2. Superfluid Fermi liquid in a unitary regime by L. P. Pitaevskii, arXiv & Physics - Uspekhi v. 51 p. 603 (2008).
# 3. Momentum-resolved spectroscopy of a Fermi liquid E. Doggen & J. Kinnunen Scientific Reports volume 5, Article number: 9539 (2015)
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Prof.
Dr Azeez Barzinjy
Thank you so much for pointing out in this thread the classical textbook by Prof. S. Flugge on practical quantum mechanics, which has served well many generations of physicists.
The book definitely, treats extensively and pedagogically the elastic scattering problem in non-relativistic QM, and also there are a couple of problems dedicated to the phase shift problem and bound states.
Best Regards.
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Valleytronics can be realized by accessing different spins coupled with different valleys. In monolayer TMDs, time-reversal symmetry should be present while spatial symmetry should be broken to realize spin-valley polarization. People use a magnetic field to detect this spin-valley polarization. then why TRS is not broken on applying magnetic field?
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Please look at the introduction of the following paper for the difference between TRS and inversion symmetry first :
In valleytronics, there are several open discussion on TRS, you can check-in:
If one of the two symmetries, in this case, the TRS is preserved, and the inversion not, the states are not protected, as in the case of valleytronics, please check:
Check-in addition to the following external lecture, the part on Kramers degeneracy, one should remember that spin-orbit coupling might or not play a role here:
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Hi all, I am trying to do optical simulation of a simple structure comprising of Si and SiO2 in sdevice. Everything seems to work except for the fact that while visualizing the plots of parameters such as Optical Intensity, I am not seeing any raytracing in the oxide layers. Although light is propagating on to the subsequent silicon layer along the propagation direction, the oxide in between is not populated with the rays in SVisual plot, which is expected. Is there anything I should include in the code to turn on optical raytracing in the oxide ? Any help? Although Sentaurus is taking the right index and extinction values for oxide in the simulation. I checked it.
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Hello Satadal Dutta.I think you made mistake to create geometric model. You have to give coordinates of all layers truly or you must give exactly coordinates and save it for using again in sdevice file. Because this positions is used to create ray tracing in SDevice file.
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Without consulting the phase diagram (of still unexplored alloy systems) , how one can predict which alloying addition in an element would produce intermetallics with some given compositions? For example, how would one say that C is (one of the ) most crucial alloying element of Fe and Si of Al, with just consulting the periodic table and electronic structure? Of course, there is no objective definition of "most useful" alloy- the same alloying element raising strength would not be the one that raises ductility.
Some special properties can be reasoned as
  • Strength and ductility- estimable by formulae for Solid solution, precipitation, dispersion and grain boundary strengthening- but how to physically link solid solution strengthening or Pierres-Nabarro stress of an alloy from electronic structures? Can ductility in these cases also be estimated from first principles?
  • As for thermal and electrical properties, the phonon/electron scattering data may be generalizable for a bigger group of alloys to find out thermal and electrical conductivities- but how? The conductivity drop can be compared between solid solutions and intermetallic formers, but how to be sure that the alloy formed would be of any calculated phase distribution and of this certain electrical conductivity from first principles?
  • Corrosion resistance- The Pilling-Bedworth ratio is related to adherence of oxide or other protective films of metal- but how alloy composition can be related to strength, adherence and composition, and ultimately, reactivity of the protective film? Relative position of EMF series can be, of course, estimated from total lattice energy, ionization energy and hydration energy.
I have just mentioned the two extremes of intermetallic formation and complete immiscibility- (complete miscibilities are well explained by hume-rothery rules, and ultimately also depends on how one objectively measures electronegativity), because there is, to my knowledge, no concrete rules to predict nature of phase diagram (isomorphous or eutectic or peritectic or monotectic or...) between two elements, let alone two compounds.
While electronic band structures of an element are available to be computed by standard methods, there is no systematic way to predict crystal structure or computed thermodynamic properties from composition alone (that are vastly generalizable).
I think there are scientific factors like cosmic and geological abundance, position in EMF series (and hence ease of extraction) as well as socioeconomic factors like market demand as choice for an alloying element. But is it possible to locate useful alloying elements for any of the elements with same unified rationale? (say of Mo, Ru, Rh, Pm, Tl)
And again, is there seemingly any way to tell which pair of metals or elements would be completely immiscible in solid states?
In theory, it is all about minimizing gibbs free energy, and from specific heat data of a solid, one can extract both values of enthalpy and entropy term. If this technique is generalizable for any solid, then why it is not used pervasively? is it because we just cannot predict the specific heat without crystal structure, and from chemistry alone, there is no way to predict crystal structure? Is it not possible to obtain Gibbs free energy of overlapping electron orbitals solely from schrodinger's equation, just like total energy is extracted from eigenvalues of Hamiltonian?
Hume-Rothery rules or Darken-Gurry maps are good starting points, but not good enough. Machine-learning based prediction can make things more systematic but without potentially answering the "why"s in a language familiar to humans . Interatomic potentials are scarce and very rarely generailizable for any group of elements (like Lennard-Jones for gases). My question finally boils down to- prediction of effect of alloying of any two elements, and ultimately composition to crystal structure and phase diagram calculation from first principle- is it even partially possible, if yes, how?
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P.S: Honorable Researchers, Please provide related research papers related to these questions, along with your valuable feedbacks. I am unashamedly open to admit my severe incompleteness of knowledge, and I am far from being master of these field of science. SO feel free to point out where I have mistaken, and also show me approach to synthesize such vast scientific knowledge into a coherent framework.
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See some of my related questions
  1. https://www.researchgate.net/post/What_can_be_theoretical_reason_for_these_patterns_of_Crystal_structures_in_periodic_table?_ec=topicPostOverviewAuthoredQuestions&_sg=qQHz-0jUZMihIai8gwUp1voPk-Tw5-YCl59uQgT88757TE3f6VQz9s6UGLULozUurbHcPQ3VJnXpw-YC
  2. https://www.researchgate.net/post/Is_there_any_special_rule_to_find_out_possible_room-temperature_stable_silicates_chemical_composition_if_not_crystal_structure_itself?_ec=topicPostOverviewAuthoredQuestions&_sg=qQHz-0jUZMihIai8gwUp1voPk-Tw5-YCl59uQgT88757TE3f6VQz9s6UGLULozUurbHcPQ3VJnXpw-YC
  3. https://www.researchgate.net/post/How-etchant-for-a-particular-alloy-system-is-developed-Can-it-be-estimated-from-first-principle-physics-chemistry-and-metallurgy?_ec=topicPostOverviewAuthoredQuestions&_sg=qQHz-0jUZMihIai8gwUp1voPk-Tw5-YCl59uQgT88757TE3f6VQz9s6UGLULozUurbHcPQ3VJnXpw-YC
  4. https://www.researchgate.net/post/What_are_the_factors_molecular_crystalline_structure_related_that_affect_refractive_index_of_ceramics_glasses_and_polymers_How?_ec=topicPostOverviewAuthoredQuestions&_sg=qQHz-0jUZMihIai8gwUp1voPk-Tw5-YCl59uQgT88757TE3f6VQz9s6UGLULozUurbHcPQ3VJnXpw-YC
  5. https://www.researchgate.net/post/How-computational-phase-diagram-techniques-can-find-Gibbs-free-energy-of-a-crystalline-phase?_ec=topicPostOverviewAuthoredQuestions&_sg=qQHz-0jUZMihIai8gwUp1voPk-Tw5-YCl59uQgT88757TE3f6VQz9s6UGLULozUurbHcPQ3VJnXpw-YC
  6. https://www.researchgate.net/post/How_can_symmetry_of_a_crystal_can_be_found_out_from_solely_electronic_structure_of_constituent_atoms?_ec=topicPostOverviewAuthoredQuestions&_sg=qQHz-0jUZMihIai8gwUp1voPk-Tw5-YCl59uQgT88757TE3f6VQz9s6UGLULozUurbHcPQ3VJnXpw-YC
  7. https://www.researchgate.net/post/How_binary_solution_models_were_derived_from_first-principle_thermodynamics?_ec=topicPostOverviewAuthoredQuestions&_sg=qQHz-0jUZMihIai8gwUp1voPk-Tw5-YCl59uQgT88757TE3f6VQz9s6UGLULozUurbHcPQ3VJnXpw-YC
  8. https://www.researchgate.net/post/How_crystal_structure_of_a_one-element_metallic_molecular_crystal_under_a_given_T_P_can_be_estimated?_ec=topicPostOverviewAuthoredQuestions&_sg=qQHz-0jUZMihIai8gwUp1voPk-Tw5-YCl59uQgT88757TE3f6VQz9s6UGLULozUurbHcPQ3VJnXpw-YC
  9. https://www.researchgate.net/post/What-decides-lowest-free-energy-crystal-structure-of-a-solid-at-a-given-temperature-and-pressure?_ec=topicPostOverviewAuthoredQuestions&_sg=qQHz-0jUZMihIai8gwUp1voPk-Tw5-YCl59uQgT88757TE3f6VQz9s6UGLULozUurbHcPQ3VJnXpw-YC
  10. https://www.researchgate.net/post/Why-metal-valency-affects-mutual-solubility?_ec=topicPostOverviewAuthoredQuestions&_sg=qQHz-0jUZMihIai8gwUp1voPk-Tw5-YCl59uQgT88757TE3f6VQz9s6UGLULozUurbHcPQ3VJnXpw-YC
Thank you very very much to hold your patience to read the whole post :)
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You asked a very broad question, but I hope my answer will undercover the understanding of some of the subquestions =)
Due to DFT is a tool, which operates with small atomic systems up to a couple of hundreds of atoms (you can consider and larger cell up to 400-500 atoms, but you lose in CPU time or accuracy of calculations), you can consider either single-phase atomic structures (solid solution or stoichiometric phase) or supercells with an interface between two different phases.
As for mechanical properties, you can estimate them using special equations, which have bulk moduli of considered phase as input parameters.
Bulk moduli can be easily calculated using DFT.
For example, you can read how I recently did that for Mo-Ni-B-C cermet.
From experimental data and mechanical properties measurements, we obtained that precipitation of κ-phase Mo10Ni3C3B decreases a hardness with increasing of stress intensity factor.
Then we calculated elastic constants of precipitated Mo10Ni3C3B and existed Mo2NiB2 and Mo2C phases and estimated bulk properties and hardness using special equations (See Supplementary https://lettersonmaterials.com/Upload/Journals/32862/boev_et_al_supplementary_material.pdf).
The bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio were estimated according to Hooke’s law and the Voigt-Reuss-Hill (VRH) model. For hexagonal polycrystalline crystal:
B=[2(C11+C12)+4C13+C33]/9,
G=(C11+C12+2C33−4C13+12C44+12C66)/30,
E=9BG/(3B+G),
ν=(3B−2G)/2(3B+G),
The Vickers hardness (HV) was calculated according to the empirical formula: HV= 2(K^2 G)0.585−3,
K=G/B
So, we obtained that the new Mo10Ni3C3B phase has a lower hardness and is able to decrease the hardness of the whole material.
Ratio B/G is an indicator for ductility properties.
Bond analysis using electron localization functions (provided in VASP) allowed us to define the nature of the bonding in considered phases.
Covalent bonding means stronger hardness and metallic bonding - more ductility/plasticity.
Also, it is important to analyze the anisotropy factors. That will be able to undercover different useful things.
If you have any questions, do not hesitate to ask me =)
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Hello everyone
Can you please clarify what is difference between field-effect mobility and Hall mobility? which one is more accurate to determine? are both equivalents?
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Carrier Drift and Mobility
Effective Mass and Statistical Considerations
When a free electron is perturbed by an electric field, it will be subject to forces that cause it to accelerate; it moves opposite the direction of the electric field, and would speed up with time. However, the situation in a crystal is different, because the electron is actually moving through a lattice of jiggling atoms that all exert electromagnetic forces. We cannot use the standard electron mass; we must use an effective mass for the electron in the crystal, a result of the periodic forces of the host atoms in the crystal1. The wonderful thing is that in the simple picture, we can view the electron as moving as though it were in a vacuum, but with this new effective mass that varies from material to material.
Another difference is that inside the crystal, a moving electron will not travel far before colliding with a host atom or impurity. These collisions randomize the electron’s motion; therefore, it is useful to use an average time, the relaxation time ττ, which is based on the random thermal motion of the electrons. In fact, the scattering processes of the electron bouncing around causes it to lose energy, which is given off as heat. With the addition of an applied electric field, we also have a mean free path length λλ, or a net displacement on average for a given electron.
Above (Ref. 2): These pictures represent the drift of an electron as a result of thermal motion. In figure (a) where there is no electric field, the electron jumps around but ends up covering no net distance; in figure (b) where an electric field is present, the electron drifts opposite the direction of the field and has a net displacement (and therefore a drift velocity).
This means free charge carriers have a drift velocity, an average speed at which they travel through the material. The average drift velocity for a single electron is the same as the average of all drift velocities of all the electrons, and is given by the following equation:
vd=12aτ=12qτm∗cE(4.1)(4.1)vd=12aτ=12qτmc∗E
where aa is the average acceleration of the carrier, qq is the charge of the carrier (including charge), m∗m∗ is the effective mass of the charge carrier, ττ is the carrier lifetime, and EE is the electric field strength2.
Field Current and Mobility
The movement of charge carriers in an electric field results in an electric current. We will call the current resulting from drifting carriers our field current. The current density J, or the current flow of electrons per unit volume, is given by the following:
Jn=nqvd(4.2)(4.2)Jn=nqvd
Jn=nq12qτm∗E(4.3)(4.3)Jn=nq12qτm∗E
where n is the carrier concentration (per unit volume). Furthermore, we can get rid of the factor of 2 in this equation by averaging the lifetime τ over all carrier velocities1. Therefore, we can now define a quantity called mobility, in this case electron mobility. Carrier mobility is useful as it is the ratio of drift velocity to the electric field strength. Below we will give the mathematical definition and substitute mobility (given as μn) into the current density equation.
μn=νdE=qτm∗(4.4)(4.4)μn=νdE=qτm∗
Jn=nqμnE(4.5)(4.5)Jn=nqμnE
From these equations we can then obtain the conductivity of the material in terms of the mobility2:
Jn=σE(4.6)(4.6)Jn=σE
σ=nqμn(4.7)(4.7)σ=nqμn
The same conditions hold for hole mobility and conductivity, and therefore the total conductivity, which is directly inversely related to the resistivity (the material’s resistance to being conductive, so to speak), is given below:
σ=1ρ=JEqμen+qμhp(4.8)(4.8)σ=1ρ=JEqμen+qμhp
where ρρ is the resistivity, nn and pp are the concentrations of electrons and holes respectively, and μeμe and μhμh are the electron and hole mobilities respectively.
We see that conductivity in a material is directly related to the mobility, which depends on the density of dopants, temperature, and electric field strength. Thus, as mobility decreases conductivity decreases. As materials become more heavily doped, mobility decreases because dopant atoms are very effective scatterers, and therefore decrease the average time between collisions. Similarly, as temperature increases, mobility decreases, however this effect becomes insignificant in heavily doped materials. As electric field increases, the drift velocities of carriers will eventually become comparable to the random thermal velocities. Therefore, high field strength decreases mobility; semiconductors in this way differ from conductors, which so easily generate current that only a low field strength occurs during current flow2. It is worth noting that less specialized impurities and crystal defects in the semiconductor material will also decrease the mobility, because of the scattering effects mentioned above.
References
  1. Green, Martin A. Solar Cells: Operating Principles, Technology, and System Applications. Englewood Cliffs: Prentice-Hall, Inc., 1982. Full book ordering information at www.pv.unsw.edu.au.
  2. Goetzberger, Adolf et.al. Crystalline Silicon Solar Cells. Chichester: John Wiley & Sons Ltd., 1998.
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The Hall Effect (and Hall mobility)
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and I claim no originality of creating the image)
The reason of the following structures are given in wikipedia, with some exceptions, at room temperature.
  • usually BCC structure of alkali metal, group 5 (VB) and 6 (VIB) plus Mn and Fe
  • usually FCC structure of Noble Gases (not helium), and near right end of transitional elements?
  • usually HCP structure of group 3 (IIIB), 4 (IVB) and 12 (IIB) and also group 7(VIIB) and 8 (VIIIB, left group) except for first two (Fe, Mn)
  • HCP and DHCP of lantahnides and actinides?
If all of these can be explained in terms of electronic configuration , then a significant electronic-to-crystal structure interrelation in simpler terms can be obtained.
(and possibly, ratio of metallic bandgap or Fermi energy etc. like energy parameters and average electron K.E at room temperature, then I think the correlation would be stronger. Perhaps, if one replaces spherical model of a metallic atom with its feasible 3D dirctional variation of outermost electron shell geometry, the the correlation is likely to be even stronger)
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The trends are well known, but it is difficult to say in a single sentence, why this trends exist. The following can, however, be stated:
-Mn, Fe, Co deviate from the trend because of the magnetic contribution to the thermodynamic functions.
-the total cohesive energy is much larger than the differences between the energies of the crystal structures. So there are non-obvious subtle effects which are responsible for the energy differences and which determine the observed crystal structures. Some quantitative thoughts can be found in
(quick find by google scholar)
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Generally we add spin-orbit interaction as a perturbation term in the system. which system has this spin-orbit term naturally in its hamiltonian.
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There are 2 classes of truly physical effects, which are originated from SO interaction:
Dr. Vadym Zayets classifies them according to the following scheme *:
Enhancement of external magnetic field, localized electrons and atomic gas experience this class of effects. In this type, time-reversed symmetry is broken by the external H.
  • perpendicular magnetic anisotropy.
  • magnetostriction.
  • g-factor.
  • fine structure.
Creation of spin polarization by an electrical current, conduction electrons experience this class of effects, time-reversed symmetry is broken by the electrical current J.
  • spin Hall effect.
  • inverse Spin Hall effect.
  • spin relaxation.
References
Dr. Vadym Zayets, “Spin-Orbit Interaction” https://staff.aist.go.jp/v.zayets/spin3_32_SpinOrbit.html
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A cif file represents a unit cell with minimum energy. My question is, in the start of any ab initio calculation for unit cell generated from the cif file, why we are advised to optimize cell parameters and atomic coordinates both. Can't we just optimize atomic coordinates or perform single point calculation?
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Thank you A.O. Boev and Bojidarka Ivanova for the response. Your answers is very helpful.
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While simulating the effect of a heavy ion strike on a reverse biased SiC Schottky diode in Sentaurus 3D, I see totally different maximum lattice temperatures when simulating different time ranges or even by selection of different number of points to be plotted in the same time range. Everything else including the device structure mesh etc remains the same.
The three solve statements below provide three different temperature profiles -
Solve {
            Poisson
            Coupled(Iterations= 100 LineSearchDamping= 1e-4){ Poisson Electron }
            Coupled(Iterations= 100 LineSearchDamping= 1e-4){ Poisson Electron Hole Temperature}
            NewCurrentPrefix= "Tr_"
            transient( InitialTime=0 Finaltime = 1e-8 increment=1.4
            InitialStep=1e-9 MaxStep=1e-8 MinStep=1e-25){
            coupled{ poisson electron hole Temperature}
            CurrentPlot ( Time= (Range= (0 1.0e-8) Intervals= 200))
    } 
}
Solve {
            Poisson
            Coupled(Iterations= 100 LineSearchDamping= 1e-4){ Poisson Electron }
            Coupled(Iterations= 100 LineSearchDamping= 1e-4){ Poisson Electron Hole Temperature}
            NewCurrentPrefix= "Tr_"
            transient( InitialTime=0 Finaltime = 1e-8 increment=1.4
            InitialStep=1e-9 MaxStep=1e-8 MinStep=1e-25){
            coupled{ poisson electron hole Temperature}
            CurrentPlot ( Time= (Range= (0 1.0e-8) Intervals= 2000))
     } 
}
Solve {
            Poisson
            Coupled(Iterations= 100 LineSearchDamping= 1e-4){ Poisson Electron }
            Coupled(Iterations= 100 LineSearchDamping= 1e-4){ Poisson Electron Hole Temperature}
            NewCurrentPrefix= "Tr_"
            transient( InitialTime=0 Finaltime = 1e-7 increment=1.4
            InitialStep=1e-9 MaxStep=1e-6 MinStep=1e-25)
            {
            coupled{ poisson electron hole Temperature}
            Plot ( Time= ( 1e-13; 5e-13; 1e-12; 5e-12; 6e-12; 1e-11; 1e-10; 1e-9; 1e-8; 1e-7) noOverwrite )
    } 
}
Would anybody have an idea of what could I be doing wrong ?
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I had the same problem. Did you solve this problem?
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Any help to get the book titled Solid State Physics, Solid State Devices And Electronics. By C. M. Kachhava
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Dear Jamal M. Rzaij,
Yes, I will provide you , surely.
Please don't worry, I will send you.
Best Wishes
N Das
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Magnetic mirrors are well known in plasma physics. In order to work, the mean free path of the charge carriers has to be at least as long as the helical paths under the influence of the B field. Therefore, magnetic mirrors exert no mirror effect on the conduction electrons in metals under usual conditions. However, ultra-pure metals at low temperature provide a mean free path of several millimeters. If the mean free path becomes longer than the dimensions of the specimen, the conduction is called ballistic.
If a magnetic mirror had the same effect on a "ballistic electron gas" as on a plasma, different electron densities in front and at the back of the mirror would result, and hence a voltage across the mirror would appear. This voltage would be built up by using the thermal energy of the electrons. Obviously, a voltage source based on thermal energy (in the absense of a temperature gradient) violates the 2nd law of thermodynamics.
I have to admit that I do not deal with details of solid state physics on a daily basis, so this is some kind of doing "armchair physics". But I would very much like to recognize the flaw in my thinking, and I didn't find publications dealing explicitely with this topic. (Usually this means that the matter is so obvious that a publication wouldn't be worthwhile.) I wrote a short paper on this subject; the quantitative result is that one could expect an open circuit voltage of the order of 200 microvolts under feasible conditions:
Any helpful comments will be highly appreciated!
PS The magnetic flux density is assumed to be limited to about 1 T (Fermi energy = 11.1 eV (iron), B = 0.5 T => path diameter = 45 micrometer), so the magnetic field can be provided by permanent magnets. Since ballistic transport is limited to low temperature, an alternative would be the use of superconducting coils.
In a laboratory setup, the entropy of the whole system would be increased by the means for cooling the device. Assuming for the moment that the effect under consideration occurs at all, a battery of such voltage sources would however, after initial cooling, keep itself cool, provided that both the thermal insulation and the electric load, located outside the insulation, were sufficient.
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Hello Stam Nicolis ,
thank you very much for your answer! I tried to avoid a question with a very long description, so I wrote just some prosa here but with a link to a text with some quantitative treatment (the graphic attached to the question shows the main result). The text also contains three sketches of possible implementations. Did you have a look at it?
The main idea is that there are two volumes of space (B0 and BM) separated by the mirror region. The boundaries of each volume are given by the borders of the metallic specimen and by the mirror. In equilibrium, the numbers of electrons crossing the mirror in both directions have to be equal which brought me to
A0 D0 P0 PA = AM DM PM PD
with the area A of the border between the homogeneous B field and the mirror region, the density D of charge carriers, the probability P of crossing the mirror based on the Lorentz force, and the probabilities PA and PD based on Pauli's exclusion principle. The indices 0 and M are referring to B0 and BM.
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Let's say we have a material AB. Is it possible to detect atomic clusters of A atoms experimentally?
The size of clusters in question: 2 atoms (nearest neighbour pairs), 3 atoms (nn triangles), 4 atoms (nn tetrahedrons).
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One possibility would be to investigate the local structure with EXAFS. Since the interatomic distance is the basic physical quantity to which EXAFS is sensitive. From the shape and strength of the changes in X-ray absorption, it can be concluded at what distance from the ionized atom it is scattered and how strongly, thus obtaining a so-called radial distribution function. From this it can be roughly estimated at what distance which or (if the atomic types of the ligands are known) how many atoms can be located there.
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Hello all,
I want to synthesize ZnO nanoparticles and PBABr in my lab for my LED project. I know the method, but I am not sure how can I check(even visually) that I have arrived at the correct result or prepared correct chemicals, If anyone could help me with that it would be great.
Thank you for being helpful with my other questions.
Jitesh
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Every metal has its own work function. if several metals are used in multilayer structures such as [Co/Ni] multilayer what will be the effect of the work function of the electrode? Can these multilayer structures change the individual workfunction?
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Yes. The effective work function depends on difference between Fermi level of metals and the interface. The crystallographic change / structural change at the interface plays an important role in the change in work function. However, they are usually in small range, and it becomes potential interest, by tuning the work function by suitable semiconductor or insulator in gate related applications.
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Hi,
I need HCI MOSRA simulation to find vth degradation. but I didn't know how to do it. especially I don't know what the constant parameters such as THCI0, TDCE, etc.
I use the following netlist to do the simulation, but the values of threshold voltage didn't change!
.model hci_1 mosra level=1
+thci0 = 5 tdce = 1 tdii = 2.7 hn = 0.5
.appendmodel hci_1 mosra nch nmos
.mosra relmode=1 reltotaltime='10*365*24*60*60' relstep='10*365*24*60*60/10'
+hcithreshold=0
+nbtithreshold=0
would you please help me with these problems?
I'm looking forward to receiving an email from you.
best regards,
Farzaneh Nakhaee
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Hi,
Did you find those parameters? If yes, please let me know about them. I really need it.
Thank you in advance,
Neha
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which is better for thin film growth, electron beam evaporation or sputtering?
which results in better film quality?
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it depends on what you want and you can manipulate the preparation condition , to get the optimum for your application
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I have seen a number of publications state that organic radicals often exhibit quenched photo-luminescence, yet offer no explanation as to why. Can someone offer a physical explanation as to why this would be the case? This question is particularly puzzling to me as you can clearly see polaronic or excitonic absorption bands in an absorption spectrum corresponding to the excitation of the radical anion. Why then does it not luminesce when excited at these wavelengths?
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All recombination mechanisms can be defined as radiative or non-radiative.
Photoluminescence measurements reveal radiative recombination processes. However, if they're intentionally or unintentionally added impurities or intrinsic defects they can form deep localized energy levels in the bandgap (gap of forbidden energies between conduction and valance bands or LUMO and HOMO). These deep traps act as efficient recombination centers according to Shockley-Read-Hall (SRH) statistics. As opposite to exciton or band-to-band bimolecular recombination, trap assisted recombination is non-radiative (usually becomes radiative only at very low temperatures in the form of additional PL peak at lower photon energy than bandgap). Since one additional non-radiative recombination path is added the photoluminescence signal is quenched because the net radiative recombination rate is reduced.
This paper is a nice example.
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Do we have a number for DOS (Nv, Nc) for 3D or 2D perovskites? Although I see few papers reporting DOS, I do not find a number. Or maybe I do not find a way to calculate DOS from the plots.
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Dear Prof. Azhar Fakharuddin ,
Last decade, it was common to use tight binding to calculate the DOS of strontium ruthenate, the first perovskite reported as been a superconductor.
Please you can look at the references within the following publication:
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You can provide links with calculation and clear examples of the methods used. I would also like to understand how to take into account a specific potential. How to determine the forbidden zone for this case. And other useful things in determining the zone structure for this case.
Thank!
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In solid states there are five 2D Bravais lattices:
1 – oblique (monoclinic),
2 – rectangular (orthorhombic)
3 – centered rectangular (orthorhombic),
4 – hexagonal, and