Ali H Reshak

Ali H Reshak
University of Basrah

Professor Dr. - PhD in Science and PhD in Engineering

About

607
Publications
106,645
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11,953
Citations
Citations since 2017
94 Research Items
7185 Citations
201720182019202020212022202302004006008001,0001,200
201720182019202020212022202302004006008001,0001,200
201720182019202020212022202302004006008001,0001,200
201720182019202020212022202302004006008001,0001,200
Introduction
The world is made of materials; our quest is to explore it. The exploration of dimensionality aspects of phase transitions as well as all advanced production of devices requires good knowledge of materials. That knowledge is our mission. Theoretical physics and experimental physics are challenging fields that require a lot of background. For this I do Theoretical & Experimental research in these topics; 1. Condensed Matter Physics (Theoretical & Experimental) 2. Laser, Microscopy & Spectroscopy
Additional affiliations
January 2010 - December 2013
Universiti Malaysia Perlis
January 2005 - December 2013
University of South Bohemia in České Budějovice

Publications

Publications (607)
Article
Recent experiments on the optical characterization of transition metal ions doped Na2ZnP2O7 host lattice, show promise as luminescent materials. A detailed study using ab-initio DFT-based calculations to understand how the properties of the Na2ZnP2O7 host lattice are affected by the Fe dopants is carried out. The GGA and GGA + U functionals were us...
Article
In the present manuscript a brief discussion about the new generation of plastic or polymer also called materials of 21st century was conducted. A comparative study of the structural, electronic and spectroscopic properties of the three heterocyclic polymers polypyrrole, polythiophene and polyfuran in neutral form of particular interest has been ca...
Article
In this study, we have investigated the electronic structure, magnetic and thermoelectric properties of the antiferromagnetic (A-AFM) phase for ternary KCr2L2 (K= Ca, Sr; L = P, As) compounds using the framework of full-potential augmented plane wave method within the generalized gradient (PBE-GGA) approximations. We determined that the presence of...
Article
Full-text available
Our study used the full-potential linearized augmented plane waves (FP-LAPW) method to conduct a first-principles evaluation of the structural, electronic, and magnetic properties of ThMn2X2 (X = Si and Ge) compounds. To establish theoretical dependability with the currently available experimental results, computations for the structural findings o...
Article
Metal silicates, obtained from abundant components in Earth's crust, could offer desirable activity and selectivity in catalytic applications. In this study, density functional theory (DFT), time-dependent DFT (TD-DFT), and Hartree-Fock (HF) calculations were employed to compute specified features of acrylates-based n-type organic semiconductors sy...
Article
Full-text available
Rare-earth zirconate pyrochlores (RE2Zr2O7) are of much fundamental and technological interest as optoelectronic, scintillator and thermal barrier coating materials. For the first time, we report the detailed optoelectronic properties of rare-earth zirconates Nd2Zr2O7 in both, i.e., for spin up and spin down states, via the use of first-principles...
Article
Full-text available
The structural, electronic, magnetic, thermoelectric and thermodynamic properties of CaZn2Ge2 compound from zintl family was examined under the frame work of density functional theory (DFT). The optimization results indicated that the Ferromagnetic configuration is the stable one. From the band structure and electrical conductivity (σ/τ) calculatio...
Article
Our study reveals first principles investigation of structural, electronic and magnetic properties of ThCo2X2 (X = Si, Ge) compound, by application of full-potential linearized augmented plane wave (FP-LAPW). The calculations for the structural determination of thorium compounds are obtained with the PBE-GGA potential to achieve theoretical reliabi...
Article
Detailed cationic-ligand variation for LmAl2Ge2 (Lm = Ca, Y, La and Ce) compounds has been examined under the framework of full potential augmented plane wave (FP-APW) employed within density functional theory (DFT). Our theoretical computational calculations confirm reliable results, to experimentally mentioned data. We establish that ferromagneti...
Article
For (Cr, Ni)-codoped 4H silicon carbide SiC, electronic/optical properties are calculated, and a ferromagnetic (FM) order is detected. Doping Ni at Si sites should not destroy the effective coupling of the spins induced by Cr, could enormously boost the quality of absorbing electromagnetic waves, and acts as resist coatings for Cr-doped 4H-SiC. The...
Article
Detailed Cationic variation for LnAl2Si2 (Ln = Y, Sm, Tb, Dy, Yb) compounds have been discussed under the frame work of density functional theory (DFT). Our reported optimized theoretical lattice constants for the studied material are in good agreement with experimental measurements and we also find that ferromagnetic phase is more stabilize and ac...
Article
In this paper, we report some physical properties of Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds using the first-principle investigations employing density functional theory (DFT) within the WIEN2k. Simulations are carried out using the generalized gradient approximation with the addition of the Hubbard U-term (GGA + U), which takes into c...
Article
In order to analyze the effect of Pd substitution on the overall electronic and magnetic properties of L10-FeNi, ab-initio calculations have been performed using density functional theory (DFT) approach within generalized gradient approximation. The magnetocrystalline anisotropy for pristine FeNi is low (< 0.5 MJ/m3). A slight increase in its MCA i...
Article
Full-text available
Breast cancer is one of the most reported cancers that can lead to death. Despite the advances in diagnosis and treatment procedures, the possibility of cancer recurrences is still high in many cases. With that in consideration, researchers from all over the world are showing interest in the unique features of Graphene oxide (GO), such as its excel...
Article
Full-text available
When modeling complex systems, we usually encounter the following difficulties: partiality, large amount of data, and uncertainty of conclusions. It can be said that none of the known approaches solves these difficulties perfectly, especially in cases where we expect emergences in the complex system. The most common is the physical approach, someti...
Article
Full-text available
Structural, elastic, electronic, and optical properties of Cs-based halide perovskite compounds CsHgX3 (X═F and Cl) are computed in the framework of density functional theory (DFT). The obtained optimized lattice parameters are found to agree with available experimental and other theoretical data. Elastic parameters, such as anisotropic factor, bul...
Preprint
Full-text available
Breast cancer is one of the most reported cancers that can lead to death. Despite the advances in diagnosis and treatment procedures, the possibility of cancer recurrences is still high in many cases. With that in consideration, researchers from all over the world are showing interest in the unique features of Graphene oxide (GO), such as its excel...
Article
Full-text available
In the present work, pure and composite ZnO/CuO were effectively deposited by chemical spray pyrolysis. Structural, morphological, and topographical features have been well investigated and explained. XRD analysis showed a polycrystalline structure with hexagonal and monoclinic systems for ZnO and CuO, respectively. The crystal size that calculated...
Preprint
Full-text available
Erratum to “Optoelectronic and transport properties of Rb/Cs2TeI6 defective perovskites for green energy applications” [Int J Energy Res. 2021; 45:8448–8455]
Article
Herein, we present the structural, magnetic, electronic along with elastic properties of inter-metallic X3Ti (X = Ce, Eu, Nd, Pm and Yb) compounds studied using density functional theory (DFT). These features are computed by means of the full potential linearized augmented plane wave (FP-LAPW) process within the generalized gradient of exchange and...
Article
CO2 photoreduction into solar fuels is promising for generating renewable energy. Herein, SrBi2Nb2O9 nanosheets are prepared as high-performance photocatalysts for CO2 reduction, highlighting superiority of ferroelectric polarization and anisotropic charge migration. Ferroelectric polarization within SrBi2Nb2O9 nanosheets provides an in-built elect...
Article
Lead content in perovskite solar cells and other applications is toxic for human health and environment. Therefore, the search alternate materials are required of present era. In this article, we presented physical properties of Rb/Cs2TeI6 defective perovskites for possible solar cell and thermoelectric applications. These compounds were found to b...
Preprint
Full-text available
It is compulsory to develop technologies able to generate energy at negligible cost to the environment. Therefore, in present work, lead free vacancy ordered double perovskites Rb/Cs2TeBr6 were reported as green energy materials on basis of full potential linearized augmented plane wave method calculations. The study has been carried out in terms o...
Article
A new two-dimensional (2D) carbon allotrope, namely Tetrahexcarbon (TH-carbon) semiconductor monolayer with a direct band gap resides in the visible region of the electromagnetic spectra, has been recently proposed theoretically. Herein, the influences of biaxial strains on the electrical and optical aspects of 2D TH-carbon are computationally inve...
Article
Direct energy bandgap materials are crucial for efficient optoelectronics devices. Therefore, investigating new direct gap materials is important. In the present work, two novel d‐metal sulfides Sc2CdS4 and Y2CdS4 compounds are investigated by using the all‐electron full‐potential linearized augmented plane‐wave method. The energy optimization pred...
Preprint
Full-text available
Ionic charges were related through bulk modulus through linear regression. These two parameters yield a straight regression line, when plotted but fall on different positions due the variation in bulk modulus values. The calculated values of bulk moduli reflecting elastic characteristics are in close agreement with other available values. As, these...
Article
Pressure‐dependent elasto‐mechanical, thermoelectric and thermodynamic properties of two direct band gap halide perovskites MYbF3 (M = Rb, Cs) have been investigated using density functional theory calculations. These calculations were carried out within Wein2k simulation code aided by generalized gradient approximation, Charpin method, BoltzTrap p...
Article
Full Heuslers alloys are a fascinating class of materials leading to many technological applications. These have been studied widely under ambient conditions. However, less attention been paid to study them under the effect of compression and strain. Here in this work Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys have been studied comprehen...
Article
Lead content in perovskite solar cells and other applications is toxic for human health and environment. Therefore, the search alternate materials are required of present era. In this article, we presented physical properties of Rb/Cs2TeI6 defective perovskites for possible solar cell and thermoelectric applications. These compounds were found to b...
Article
Full-text available
When modeling complex systems, we usually encounter the following difficulties: partiality, large amounts of data and uncertainty of conclusions. The most common approach used for modeling is the physical approach, sometimes reinforced by statistical procedures. If we assume emergences in the complex system, a physical approach is not appropriate a...
Article
Graphene/MoS 2 heterostructure (G/MS-H) has distinctive and superlative electronic properties as it contains features of both graphene and MoS 2. Our first-principles calculations reveal this heterostructure has a little bandgap (40 meV) and zero magnetic moment in the pristine form. In the present work, we have attempted to induce magnetism in the...
Article
The optical and electronic properties of fluoro-perovskites XYF3 (X = K, Ag, Rb; Y=Zn, Sr, Mg) were investigated under pressure ranging from 0 to 50 GPa, utilizing full potential method based on density functional theory (DFT). The generalized gradient approximation GGA-PBE and GGA-PBEsol functional are used for calculating the structural propertie...
Article
Full-text available
Ternary semiconductors AB5C8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn5S8 and AgIn5S8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn5Se8, AgIn5Se8, CuIn5Te8 and AgIn5Te8 have tetragonal structures with space group P‐42m. The relaxed crystal geometry, electrical properties such as...
Article
The structural, electronic and thermoelectric properties of LaBi have been studied using density functional theory (DFT) combined with semiclassical Boltzmann transport theory. The exchange and correlation (XC) effects have been treated using local density approximation (LDA) including spin-orbit coupling (SOC). In the present work, we have determi...
Article
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A theoretical study of the structural, elastic, electronic, optical, magnetic, and thermoelectric properties of the newly synthetized diamond-like quaternary semiconductor CuMn2InSe4 was carried out in this paper. The calculated equilibrium structural parameters are in excellent agreement with available experimental data. The single-crystal and pol...
Article
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We have conducted a first-principles study on the structural, electronic, optical and elastic properties of BeSiP2 and BeGeP2 chalcopyrite compounds. Using the density functional theory (DFT), implemented in both full potential linear muffin-tin orbital (FP-LMTO) and Vienna Ab initio simulation (VASP) packages. The FP-LMTO is used for the determin...
Article
We report the tunable magnetic properties of L10-FeNi via inducing tetragonal distortion with interstitial doping. For this, we have performed full potential calculations of L10-FeNi with interstitial N-doping within generalized gradient approximation. Two types of interstitial N-doping in Ni/Fe-layer of the parent alloy have been investigated. The...
Data
Al – Kut University College Journal Refereed, Scientific and Academic Journal Published by Center of Research, Studies and Publication Al-Kut University College
Article
The stability and electronic and optical properties of two-dimensional (2D) SnTe monolayer has been systematically studied by using first-principles calculations based on density functional theory. Our computations demonstrate that the predicted 2D SnTe monolayer is a stable quasi-direct semiconductor. Also, analysis of its electronic property show...
Article
Photostimulated linear electrooptical effects (LEOEs) in the CdBr2/Cu polymer nanocomposites have been established. The phototreatment was carried out using two bicolor coherent beams with Er: glass laser pulses at coherent frequencies 1540 nm and 770 nm. The detection of the LEOE was performed by three wavelengths (633 nm, 1150 nm, and 3390 nm) of...
Article
We performed comprehensive ab-inito calculation to investigate the influence of substitution of Ca2+ (180 pm) by larger Sr2+ (200 pm) in MZnSO (M=Ca or Sr) on the structural properties and, hence, on the linear and nonlinear optical properties. The substitution of Ca2+ by Sr2+ in MZnSO cause a band gap reduction resulting in an influence on the pho...
Article
The results of the novel Tl1–xGa1–xSnxSe2 single crystals (x = 0.05; 0.1) growth together with complex studies of their optical, electric and photoelectric properties are presented. Semiconductor crystalline alloys Tl2Sе, Ga(In)2Sе3, SnSе2 possessing congruent melting features has been served as components for the quasi-ternary systems. The Tl2Se–G...
Article
In this study calculations of IR spectra, Mullikan charge analysis, molecular structures, energy optimization, molecular masses, dipole moments, polarizations, atomic electronic charges, HOMO and LUMO energies, gap energies, hardness, softness, electron affinities, chemical potentials and investigate of electro static potentials have been performed...
Article
To realize the efficient frequency conversion, the nonlinear ultraviolet crystal must exhibit strong second harmonic generation and possible phase-matching condition. The current first principles calculations predict that SrBi2B2O7 represents potentially a new class of materials with such characteristics. For this aim, we present the first analysis...
Article
Full-text available
First-principles calculations based on the density functional theory (DFT) within full-potential linearized augmented plane wave method (FP-LAPW) were carried out to investigate the structural, electronic and magnetic properties of Rh 2 CrZ (Z = Al, Ga, In) Heusler alloys. The electron exchange-correlation energyis described by the generalized grad...
Article
In order to gain an insight into the bonding and to characterize linear and nonlinear optical properties of three infrared LiGaGe2S6, LiGaGe2Se6, and LiGaGe2Te6 compounds, we performed an ab initio calculation based on density functional theory. The calculations determined lattice parameters, band gaps, dipole moments, and second harmonic component...
Article
Fast recombination of photogenerated charge carriers in bulk remains the major obstacle for photocatalysis nowadays. Developing ferroelectrics directly as photoactive semiconducting catalysts may be promising in view of the strong ferroelectric polarization that induces the anisotropic charge separation. Here, we report a ferroelectric layered pero...
Article
We report the development of the C3N4 structure by building two different structures; (i) two identical layers as AA-stacking C3N4 and (ii) intercalating one different layer between the identical layers as ABA-stacking C3N4. This in turn enhances C3N4 with significantly promoted charge migration, up-shifted conduction-band ( ) level, enhance the po...
Article
The influence of phase transition on the electronic structure and the optical properties of BaThO3 is investigated by means of density functional theory. At room temperature BaThO3 is stable in the Pbnm phase, whereas it is stable in the Ibmm phase at high temperature. The transition from the Pbnm to the Ibmm phase cause a change in the band gap (E...
Article
Full-text available
In the present work, multiwall carbon nanotubes (MWCNTs) layers dispersed in DMF and citric acid deposited by drop casting on porous silicon (PSi) photodetector have been prepared by electrochemical etching (ECE) process at 25 mA/cm2 for 20 min. X-ray diffraction (XRD), atomic force microscopy (AFM), Fourier transformation infrared spectroscopy (FT...
Article
Exploring new perovskite-related solid-state materials and the investigating composition-dependent structural and physical properties are highly important for advanced functional material development. Herein, we present the successful hydrothermal synthesis of tetragonal CsPb2Cl5 and the anion-exchange phase formation of CsPb2(Cl1- xBr x)5 ( x = 0-...
Article
Solar-driven conversion for CO2 reduction and oxygen activation reactions show huge potentials for energetic and environmental applications. However, the influence of crystal structure of a photocatalyst on its photocatalytic performance has been seldom investigated so far. Herein, to probe the relationship between crystal structure and photocataly...
Article
Full-text available
A p-AgO/PSi/n-Si heterojunction was deposited by high vacuum thermal evaporation of silver subjected to thermal oxidation at 300 ◦C on porous silicon. Surface morphology and electrical properties of this structure have been studied. The X-ray diffraction (XRD) analysis reveals that the peaks at the (220) and (111) planes were dominated for the crys...
Article
Graphene sheets are zero gap semiconductors with exceptional properties. The zero gap of graphene renders the construction of graphene-based photocatalysts very difficult. To enhance and/or modify these properties, hydrogenated graphene, which is called graphane, is proposed. This in turn enhances graphene with significantly promoted charge migrati...
Article
The photocatalytic performance of the novel borate CsZn2B3O7 is theoretically investigated by means of density functional theory. The calculation highlights that the packing of the BO3 structural unit is the main source for the large macroscopic photophysical properties in CsZn2B3O7 due to high anisotropic electron distribution. The potentials of t...
Article
In this study, in order to understand the origins of the bonding, electronic, and optical properties of Na2MGe2Q6 (M = Cd, Zn, Hg; Q = S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 compounds, we conducted first principles calculations within the density functional theory framework. We analyzed the sensitivity of replacing cations and anions with different ele...
Article
Full-text available
A p-AgO/PSi/n-Si heterojunction was deposited by high vacuum thermal evaporation of silver subjected to thermal oxidation at 300 ∘C on porous silicon. Surface morphology and electrical properties of this structure have been studied. The X-ray diffraction (XRD) analysis reveals that the peaks at the (220) and (111) planes were dominated for the crys...
Article
Comprehensive ab-inito calculations from first- to second-principles methods are performed to investigate the suitability of the non-centro-symmetric CdLa2S4 and CdLa2Se4 to be used as active photocatalysts under visible light illumination. The calculations reveals the direct band gap nature of both compounds with large absorption coefficient (104...
Article
A new package called 2DRoptimize has been released for performing two-dimensional searches of the equation of state (EOS) for rhombohedral, tetragonal, and hexagonal compounds. The package is compatible and available with the WIEN2k package. The 2DRoptimize package performs a convenient volume and c/a structure optimization. First, the package find...
Article
Exploration for new layered-structured materials is of significance in multiple fields, e.g. catalysis, energy storage and conversion, etc. In this work, we develop a visible-light-responsive Sillén-structured mixed-cationic layered catalyst CdBiO2Br based on the typical Sillén-structured BiOBr, and first propose layer structure design as a novel t...
Article
Full-text available
Cu2CdSnS 4 (CCTS) quaternary alloy nanostructure is an important material of enhancing the sensors effectiveness. CCTS nanostructures have been synthesized using ultrasonic and deposited on SiO 2 /Si substrate using sol-gel method and under annealing temperature; 400 o C. Structural optical, topographical and morphological properties of CCTS were e...
Chapter
Metal–hydrogen systems have been continuously investigated ever since the ability of metallic palladium to absorb large amounts of hydrogen was discovered in 1866. Besides the importance of these systems in fundamental solid-state and materials science, the concern for energy and environmental problems has provided further motivation for studying h...
Article
The photocatalytic, structural and transport properties of the newly synthesized sulfide oxide CaZnSO and SrZnSO compounds are comprehensively investigated by means of first and second-principles calculation in order to explain the semiconductor's ‘photo-excitation’ state mechanism in CaZnSO and SrZnSO. At the same time, the influence of the substi...
Article
The electronic structure, linear and nonlinear optical susceptibility dispersion of lithium borate Li3B5O8(OH)2 are comprehensively investigated. The investigation is achieved on Li3B5O8(OH)2 in the form of single crystal, taking into account the influence of the packing structural units on the linear and nonlinear optical susceptibility dispersion...
Article
We explore the effect of spin orbit interaction (SOI) on the electronic and optical properties of CsPbCO3 F using full potential linear augmented plane wave method with density functional the- ory (DFT) approach. CsPbCO3 F is known for its highest powder second harmonic generation (SHG) coefficient (13.4 times (d36 = 0.39 pm/V ) of KH2 PO4 (KDP))....
Article
Comprehensive ab-inito calculations are performed to investigate the suitability of the non-centro-symmetric CdLa2S4 and CdLa2Se4 for using as nonlinear optical crystals in visible spectral range. The calculations reveal the direct band gap nature of both compounds with large absorption coefficient (10⁴ cm⁻¹). The absorption edges of CdLa2S4 and Cd...
Article
The photocatalytic performance of Ba2ZnSe3 is investigated by means of density functional theory. The investigation confirms that Ba2ZnSe3 possesses large birefringence, considerable anisotropy in the optical response, and the absorption edge occurs in the visible region. The estimated optical band gap of Ba2ZnSe3 is about 2.70 eV, and the EPc and...
Article
The amalgamation of a wide optical band gap photocatalysts with visible-light-active CdO quantum dots (QDs) as sensitizers is one of the most efficient ways to improve photocatalytic performance under visible...
Article
The photocatalytic, transport, photophysical, and structural properties of Tl10Hg3Cl16 single crystals are investigated by means of density functional theory in order to investigate its suitability to be used as an active photocatalyst. The calculation show that this compound possesses a narrow direct band gap. The obtained values of the fundamenta...
Article
We report that both efficient photo- and piezoelectric- induced molecular oxygen activation are achieved via macroscopic polarization enhancement on a noncentrosymmetric piezoelectric semiconductor BiOIO3. The replacement of V5+ ions for I5+ in IO3 polyhedra gives rise to strengthened macroscopic polarization of BiOIO3, which facilitates the charge...
Article
Full-text available
We report that both efficient photo- and piezoelectric- induced molecular oxygen activation are achieved via macroscopic polarization enhancement on a noncentrosymmetric piezoelectric semiconductor BiOIO3. The replacement of V5+ ions for I5+ in IO3 polyhedra gives rise to strengthened macroscopic polarization of BiOIO3, which facilitates the charge...
Article
Comprehensive spin-polarized calculations were performed for the recently synthesized antiferromagnetic CaCoSO single crystal based on the full-potential method plus Hubbard Hamiltonian. The experimental lattice parameters of the CaCoSO single crystal were optimized and the experimental atomic positions were relaxed so as to minimize the forces act...
Article
The electronic structure of the novel molybdenyl iodate LiMoO3(IO3) based on WO3-type sheets is calculated in order to understand to its usage as a photocatalyst. Using X-ray diffraction data as the initial input, we have optimized the atomic positions by minimizing the force on each atom. Calculations are performed using the generalized gradient a...
Article
A highly enhanced photocatalytic hydrogen production system has been achieved, by substitution of Na by Li and moving from cubic to orthorhombic phase in XBeH3 system. Ab-initio calculations from first- to second-principles methods were performed to investigate the suitability of the perovskite-type hydride namely; NaBeH3 and LiBeH3 in cubic phase...
Article
The photophysical properties of the noncentrosymmetric haloid borates K3B6O10X (X=Cl or Br) are calculated using the density functional theory within the recently modified Becke-Johnson potential. The calculated electronic band structure reveals that the theoretical direct band gaps 5.21 eV (K3B6O10Cl) and 4.85 eV (K3B6O10Br) are in good agreement...
Article
In this communication, the electronic and optical properties of paratellurite TeO 2 (-TeO 2) single crystal under pressure up to 9 GPa are investigated by means of the first principles calculations in the framework of the density functional theory. The calculation show that by imposing external hydrostatic pressure,-TeO 2 remains an indirect band g...
Article
The linear and nonlinear optical susceptibility dispersion of CsZn2B3O7 single crystal are comprehensively investigated for a bulk structure in form of single crystal taking into account the influence of the packing structural units. The calculation highlights that the BO3 structural units packing is the main source for the large birefringence in C...
Article
Highly polymorphic ferrous sulfide exhibits attractive optical, semiconducting, magnetic and biocatalytic properties related to its phase modification. Nd:YAG laser ablation of ferrous sulfide (FeS) in vaccum results in noncongruent deposition of nanostructured FeS1-x thin films. Deposits have been carried out on Ta, Al and Cu substrates and achiev...
Article
Gibbs script within the all-electron full potential linearized augmented plane wave (FP-LAPW) method has been used to calculate pressure-induced phase transition at zero temperature for selected phases. The calculation exhibits that CdSe is stable at wurtzite phase whereas CdSe0.75Te0.25, CdSe0.5Te0.5, CdSe0.25Te0.75 and CdTe are stable at cubic ph...
Article
The thermoelectric properties of the spin-polarized β'-Tb2(MoO4)3 phase are calculated using first-principles and second-principles methods to solve the semi-classical Bloch-Boltzmann transport equations. It is interesting to highlight that the calculated electronic band structure reveals that the β'-Tb2(MoO4)3 has parabolic bands in the vicinity o...
Article
We have reported the thermoelectric properties of the recently synthesized CaCoSO single crystal by Salter et al. in 2016. It is quite interesting to mention that CaCoSO single crystals exhibit a direct energy gap (Γv- Γc) of about 2.187 eV for the spin-up (↑) channel, which turns out to be a (Kv-Kc) direct gap of about 1.187 eV for the spin-down (...
Article
In this study, the elastic, electronic, optical and thermoelectric properties of CaTiO3 perovskite oxide have been investigated using first-principles calculations. The generalised gradient approximation (GGA) has been employed for evaluating structural and elastic properties, while the modified Becke Johnson functional is used for studying the opt...
Article
Full-text available
The spin-polarized second harmonic generation (SHG) of the recently synthesized CaCoSO single crystal is performed based on the calculated electronic band structure. The calculation reveals that the spin-up (↑) channel of CaCoSO possesses a direct energy gap (Γv-Γc) of about 2.187 eV, 1.187 eV (Kv-Kc) for the spin-down (↓) channel and an indirect g...