Publications (296)799.26 Total impact
 [Show abstract] [Hide abstract]
ABSTRACT: The electronic structures of short period mGaN/nGayAl1yN and mInyGa1yN/nGaN superlattices grown along the wurtzite c axis have been calculated for different alloy compositions y and various small numbers m of well and n of barriermonolayers. The general trends in gap behavior can, to a large extent, be related to the strength of the internal electric field, E, in the GaN and InGaN quantum wells. In the GaN/GaAlN superlattices, E reaches 4 MV/cm, while in the InGaN/GaN superlattices, values as high as E≈6.5 MV/cm are found. The strong electric fields are caused by spontaneous and piezoelectric polarizations, the latter contribution dominating in InGaN/GaN superlattices. The influence of different arrangements of In atoms (indium clustering) on the band gap values in InGaN/GaN superlattices is examined.  [Show abstract] [Hide abstract]
ABSTRACT: We report calculations of the electronic structure, vibrational properties and transport for the ptype semiconductors, SrAg$Ch$F ($Ch$=S, Se and Te). We find soft phonons with low frequency optical branches intersecting the acoustic modes below 50 $cm^{1}$, indicative of a material with low thermal conductivity. The bands at and near the valence band maxima are highly two dimensional, which leads to high thermopowers even at high carrier concentrations, which is a combination that suggests good thermoelectric performance. These materials may be regarded as bulk realizations of superlattice thermoelectrics.  [Show abstract] [Hide abstract]
ABSTRACT: Short period superlattices of the form mGaN/nAlN, where m, n denote integer numbers of monolayers, and with growth direction along the wurtzite caxis are studied by ab initio calculations. The dependence of the band gaps on composition is compared with results obtained previously for mInN/nGaN superlattices. The strain caused by mismatch to the substrate leads to significant deformations of bonds in InN/GaN superlattices, whereas this effect is smaller in GaN/AlN superlattices. The general trends in gap behavior can to a large extend be related to the strength of the internal electric field, E, in the respective GaN and InN quantum wells. In the GaN/AlN superlattices E reaches values as high as 8 MV/cm, while in the InN/GaN superlattices E ≈ 15 MV/cm may be reached. The strong electric fields are caused by spontaneous and piezoelectric polarizations. The latter contribution dominates in InN/GaN superlattices.  [Show abstract] [Hide abstract]
ABSTRACT: The electronic structure of pure and Tadoped ZrSiO4 in the tetragonal I4(1)/amd phase with andwithout defects has been studied using the ab initio fullpotential linear augmented plane wave plus local orbitals method. From the determined charge densities, the electric field gradient tensor at native Zr sites and at Ta impurities localized on cation sites of ZrSiO4 were derived and compared to experimental data obtained using hyperfine techniques. The effects of the Ta probe atom, including its different charge states on the lattice, are investigated. In addition, different types of defects, such as O or Si vacancies, Ta replacing Si, and Ta enclosed in microstructures of SiO2 phases, are examined. The combination of experiments and theory enables us to identify the different interactions observed in Tadoped ZrSiO4 and to elucidate the role played by different defects.  [Show abstract] [Hide abstract]
ABSTRACT: The electronic structures and internal electric fields of semipolar shortperiod mInN/nGaN superlattices (SLs) have been calculated for several compositions (m, n). Two types of SL are considered, (112¯2) and (202¯1), corresponding to growth along the wurtzite s2 and s6 directions, respectively. The results are compared to similar calculations for polar SLs (grown in the cdirection) and nonpolar SLs (grown in the a and mdirections). The calculated band gaps for the semipolar SLs lie between those calculated for the nonpolar and polar SLs: For s2SLs they fall slightly below the band gaps of aplane SLs, whereas for s6SLs they are considerably smaller.  [Show abstract] [Hide abstract]
ABSTRACT: Quantitative high resolution transmission electron microscopy studies of intentionally grown 1InN/nGaN shortperiod superlattices (SLs) were performed. The structures were found to consist of an InxGa1−xN monolayer with an Indium content of x = 0.33 instead of the intended x = 1. Selfconsistent calculations of the band structures of 1In0.33Ga0.67N/nGaN SLs were carried out, including a semiempirical correction for the band gaps. The calculated band gap, Eg, as well as its pressure derivative, dEg/dp, are in very good agreement with the measured photoluminescence energy, EPL, and its pressure derivative, dEPL/dp, for a series of 1In0.33Ga0.67N/nGaN samples with n ranging from 2 to 40. This resolves a discrepancy found earlier between measured and calculated optical emission properties, as those calculations were made with the assumption of a 1InN/nGaN SL composition.  [Show abstract] [Hide abstract]
ABSTRACT: The electronic structures of nonpolar shortperiod InN/GaN superlattices grown in the wurtzite a direction, have been calculated and compared to earlier calculations for polar superlattices (grown in the cdirection). For the nonpolar superlattices it is found that the calculated band gaps and their pressure coefficients are quite similar to those of bulk InGaN alloys with an equivalent In/Ga composition ratio. Also, they are much closer than the values calculated for polar superlattices to the photoluminescence emission energies and their pressure coefficients measured on polar structures. Possible explanations of the observed phenomena are suggested and discussed. (© 2014 WILEYVCH Verlag GmbH & Co. KGaA, Weinheim)  [Show abstract] [Hide abstract]
ABSTRACT: Electronic and transport properties of CuGaTe$_2$, a holedoped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within the constant relaxation time approximation. The electronic bandstructures are calculated by means of the fullpotential linear augmented plane wave method, using the TranBlaha modified BeckeJohnson potential. The calculated band gap of 1.23 eV is in agreement with the experimental value of 1.2 eV. The carrier concentration and temperature dependent thermoelectric properties of CuGaTe$_2$ are derived, and a figure of merit of $zT= 1.69$ is obtained at 950 K for a hole concentration of $3.7\cdot10^{19}$ cm$^{3}$, in agreement with a recent experimental finding of $zT= 1.4$, confirming that CuGaTe$_2$ is a promising material for high temperature thermoelectric applications. The good thermoelectric performance of ptype CuGaTe$_2$ is associated with anisotropic transport from a combination of heavy and light bands. Also for CuSbS$_2$ (chalcostibite) a better performance is obtained for ptype than for ntype doping. The variation of the thermopower as a function of temperature and concentration suggests that CuSbS$_2$ will be a good thermoelectric material at low temperatures, similarly to the isostructural CuBiS$_2$ compound.  [Show abstract] [Hide abstract]
ABSTRACT: The electronic, structural, vibrational and elastic properties of PaN have been studied at both ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchangecorrelation energy. The generalized gradient approximation (GGA) reproduces the ground state properties satisfactorily. The high pressure behavior of the acoustic phonon branch along the [1, 0, 0] and [1, 1, 0] directions and the C44 elastic constant are anomalous, which signals a structural transition. With GGA exchangecorrelation, a topological transition in the charge density occurs near the structural transition, which may be regarded as a quantum phase transition, where the order parameter obeys a mean field scaling law. However, here it is found that the topological transition is absent when other exchangecorrelation functionals are invoked (local density approximation (LDA) and hybrid functional). This constitutes an example of GGA and LDA leading to qualitatively different predictions, and therefore it is of great interest to examine experimentally whether this topological transition occurs.  [Show abstract] [Hide abstract]
ABSTRACT: The electronic structures of nonpolar shortperiod InN/GaN superlattices (SLs) grown in the wurtzite a and mdirections have been calculated and compared to previous calculations for polar superlattices (grown in the cdirection). The variation of the band gaps with the composition (m, n) of the mInN/nGaN unit cells of the superlattices was examined. The band structures were obtained by selfconsistent calculations based on the local density approximation to the density functional theory using the LinearMuffinTinOrbital method with a semiempirical correction for the band gaps. The calculated band gaps and their pressure coefficients for nonpolar superlattices are similar to those calculated for bulk InGaN alloys with an equivalent In/Ga concentration ratio. This is very different from what has been found in polar superlattices where the band gaps are much smaller and vanish when the number m of InN layers in the unit cell exceeds three. A strong internal electric field is responsible for this behavior of polar structures. Experimental photoluminescence data for polar SLs agree very well with gaps calculated for the nonpolar structures. It is suggested that this is caused by screening of the electric field in the polar structures by carriers originating from unintentional defects.  [Show abstract] [Hide abstract]
ABSTRACT: Electronic and transport properties of CuGaTe2, a holedoped ternary copper based chalcopyrite type semiconductor, are studied using calculations within the Density Functional Theory and solving the Boltzmann transport equation within the constant relaxation time approximation. The electronic band structures are calculated by means of the fullpotential linear augmented plane wave method, using the TranBlaha modified BeckeJohnson potential. The calculated band gap of 1.23 eV is in agreement with the experimental value of 1.2 eV. The carrier concentration and temperature dependent thermoelectric properties of CuGaTe2 are derived, and a figure of merit of zT = 1.69 is obtained at 950 K for a hole concentration of 3.7·1019 cm3, in agreement with a recent experimental finding of zT = 1.4, confirming that CuGaTe2 is a promising material for high temperature thermoelectric applications. The good thermoelectric performance of ptype CuGaTe2 is associated with anisotropic transport from a combination of heavy and light bands. Also for CuSbS2 (chalcostibite), a better performance is obtained for ptype than for ntype doping. The variation of the thermopower as a function of temperature and concentration suggests that CuSbS2 will be a good thermoelectric material at low temperatures, similarly to the isostructural CuBiS2 compound.  [Show abstract] [Hide abstract]
ABSTRACT: The electronic, structural, and hyperfine properties of pure and Cddoped lanthanide (Ln) sesquioxides with the cubic bixbyite structure (Ln_{2}O_{3}, Ln ranging from La to Lu) have been studied using the fullpotential augmented plane wave plus local orbital (APW+lo) method within the local spin density approximation (LSDA) and the Coulombcorrected LSDA+U. In the case of the pure systems, our calculations show that LSDA+U gives a better representation of the band structure compared to LSDA. The predicted equilibrium structures and the electric field gradient (EFG) tensor at Ln sites were calculated and compared with those obtained by means of hyperfine techniques and with theoretical results obtained in In_{2}O_{3}, Sc_{2}O_{3}, and Lu_{2}O_{3} reported in the literature. The origin of the EFG at Ln sites and the role played by the 4f electrons on this quantity are discussed. In the case of the Cddoped systems, the APW+lo method (also within LSDA and LSDA+U) was applied to treat the electronic structure of the doped system. The role of the Ln 4f electrons on the EFG at Cd impurity sites, and other variables like structural distortions induced by the Cd impurity, were investigated in detail and are discussed and compared with available experimental results. An excellent agreement between the experimental and calculated EFGs was found for all Cddoped systems.  [Show abstract] [Hide abstract]
ABSTRACT: The deformation potentials acz−D1, act−D2, D3, D4, and D5 are determined for random AlGaN and InGaN alloys using electronic band structure calculations based on the density functional theory. A sublinear composition dependence is obtained for acz−D1 and D3 in AlGaN, and D3 in InGaN, whereas superlinear behavior on composition is found for act−D2, D4, and D5 in AlGaN, and act−D2 and D5 in InGaN. The optical polarization properties of nitride quantum wells are very well described by the k·p method when the obtained deformation potentials are included. In mplane AlGaN/AlN and InGaN/GaN quantum wells, the difference between the interband transition energies for light polarized parallel and orthogonal to the crystalline c axis compares more favorably to experimental data, than when deformation potentials previously reported in literature are used.  [Show abstract] [Hide abstract]
ABSTRACT: Creation of shortperiod InN/GaN superlattices is one of the possible ways of conducting band gap engineering in the greenblue range of the spectrum. The present paper reports results of photoluminescence experiments, including pressure effects, on a superlattice sample consisting of unit cells with one monolayer of InN and 40 monolayers of GaN. The results are compared with calculations performed for different types of superlattices: InN/GaN, InGaN/GaN, and InN/InGaN/GaN with single monolayers of InN and/or InGaN. The superlattices are simulated by band structure calculations based on the local density approximation (LDA) with a semiempirical correction for the ``LDA gap error''. A similarity is observed between the results of calculations for an InGaN/GaN superlattice (with one monolayer of InGaN) and the experimental results. This indicates that the fabricated InN quantum wells may contain some Ga atoms due to interdiffusion.  [Show abstract] [Hide abstract]
ABSTRACT: Firstprinciples calculations have been performed for americium (Am) metal using the generalized gradient approximation + orbitaldependent onsite Coulomb repulsion via Hubbard interaction (GGA+U) and hybrid density functional theory (HYBDFT) methods to investigate various ground state properties and pressureinduced structural transitions. Both methods yield equilibrium volume and bulk modulus in good agreement with the experimental results. The GGA+spin orbit coupling+U method reproduced all structural transitions under pressure correctly, but the HYBDFT method failed to reproduce the observed AmI to AmII transition. Good agreement was found between calculated and experimental equations of states for all phases, but the first three phases need larger U (α) parameters (where α represents the fraction of HartreeFock exchange energy replacing the DFT exchange energy) than the fourth phase in order to match the experimental data. Thus, neither the GGA+U nor the HYBDFT methods are able to describe the energetics of Am metal properly in the entire pressure range from 0 GPa to 50 GPa with a single choice of their respective U and α parameters. Low bindingenergy peaks in the experimental photoemission spectrum at ambient pressure relate, for some parameter choices, well to peak positions in the calculated density of states function of AmI. 
Dataset: Effect of van der Waals interactions on the structural and elastic properties of black phosphorus
[Show abstract] [Hide abstract]
ABSTRACT: The structural and elastic properties of orthorhombic black phosphorus have been investigated using firstprinciples calculations based on density functional theory. The structural parameters have been calculated using the local density approximation (LDA), the generalized gradient approximation (GGA), and with several dispersion corrections to include van der Waals interactions. It is found that the dispersion corrections improve the lattice parameters over LDA and GGA in comparison with experimental results. The calculations reproduce well the experimental trends under pressure and show that van der Waals interactions are most important for the crystallographic b axis in the sense that they have the largest effect on the bonding between the phosphorus layers. The elastic constants are calculated and are found to be in good agreement with experimental values. The calculated C22 elastic constant is significantly larger than the C11 and C33 parameters, implying that black phosphorus is stiffer against strain along the a axis than along the b and c axes. From the calculated elastic constants, the mechanical properties, such as bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are obtained. The calculated Raman active optical phonon frequencies and their pressure variations are in excellent agreement with available experimental results. 
Article: Fermi surface properties of AB 3 (A = Y, La; B = Pb, In, Tl) intermetallic compounds under pressure
[Show abstract] [Hide abstract]
ABSTRACT: The electronic structures, densities of states, Fermi surfaces and elastic properties of AB3 (A =La, Y; B =Pb, In, Tl) compounds are studied under pressure using the fullpotential linear augmented plane wave (FPLAPW) method within the local density approximation for the exchangecorrelation functional and including spinorbit coupling. Fermi surface topology changes are found for all the isostructural AB3 compounds under compression (at V/V0 = 0.90 for LaPb3 (pressure = 8 GPa), at V/V0 = 0.98 for AIn3 (pressure = 1.5 GPa), at V/V0 = 0.80 for ATl3 (pressure in excess of 18 GPa)) apart from YPb3, although its electronic structure at zero pressure is very similar to that of LaPb3. For LaPb3 a softening of the C44 elastic constant under pressure (equivalent to 8 GPa) may be related to the appearance of a new hole pocket around the X point. From the calculated elastic properties and other mechanical properties, all the compounds investigated are found to be ductile in nature with elastic anisotropy. The states at the Fermi level (EF) are dominated by B p states with significant contributions from the A d states. For the La compounds, small hybridizations of the La f states also occur around EF.  [Show abstract] [Hide abstract]
ABSTRACT: Measurements of photoluminescence and its dependence on hydrostatic pressure are performed on a set of InN/nGaN superlattices with one InN monolayer and with different numbers of GaN monolayers. The emission energies, EPL, measured at ambient pressure, are close to the value of the band gap, Eg, in bulk GaN, in agreement with other experimental findings. The pressure dependence of the emission energies, dEPL/dp, however, resembles that of the InN energy gap. Further, the magnitudes of both EPL and dEPL/dp are significantly higher than those obtained from abinitio calculations for 1InN/nGaN superlattices. Some causes of these discrepancies are suggested.  [Show abstract] [Hide abstract]
ABSTRACT: Measurements of photoluminescence and its dependence on hydrostatic pressure are performed on a set of InN/nGaN superlattices with one InN monolayer, and with different numbers of GaN monolayers (n from 1 to 40). The emission energies, EPL, measured at ambient pressure, are close to the value of the band gap, Eg, in bulk GaN, in agreement with other experimental findings. The pressure dependence of the emission energies, dEPL/dp, however, resembles that of the InN energy gap. Further, the magnitudes of both EPL and dEPL/dp are significantly higher than those obtained from abinitio calculations for 1InN/nGaN superlattices. Some causes of these discrepancies are suggested...Detailed analysis of the electronic band structure of 1InN/5GaN superlattice is performed showing that the builtin electric field plays an important role in the mInN/nGaN structures. It strongly influences the valence and conductionband profiles and thus determines the effective band gap. 
Article: Effect of van der Waals interactions on the structural and elastic properties of black phosphorus
[Show abstract] [Hide abstract]
ABSTRACT: The structural and elastic properties of orthorhombic black phosphorus have been investigated using firstprinciples calculations based on density functional theory. The structural parameters have been calculated using the local density approximation (LDA), the generalized gradient approximation (GGA), and with several dispersion corrections to include van der Waals interactions. It is found that the dispersion corrections improve the lattice parameters over LDA and GGA in comparison with experimental results. The calculations reproduce well the experimental trends under pressure and show that van der Waals interactions are most important for the crystallographic baxis, in the sense that they have the largest effect on the bonding between the phosphorus layers. The elastic constants are calculated and are found to be in good agreement with experimental values. The calculated C$_{22}$ elastic constant is significantly larger than the C$_{11}$ and C$_{33}$ parameters, implying that black phosphorus is stiffer against strain along the aaxis than along the b and caxes. From the calculated elastic constants,the mechanical properties such as bulk modulus, shear modulus, Young's modulus and Poisson's ratio are obtained. The calculated Raman active optical phonon frequencies and their pressure variations are in excellent agreement with available experimental results.
Publication Stats
9k  Citations  
799.26  Total Impact Points  
Top Journals
Institutions

19902015

Aarhus University
 Department of Physics and Astronomy
Aarhus, Central Jutland, Denmark


19822007

Max Planck Institute for Solid State Research
Stuttgart, BadenWürttemberg, Germany


2000

University of Oxford
Oxford, England, United Kingdom 
Universiteit Twente
Enschede, Overijssel, Netherlands


1996

University of Latvia
Rija, Riga, Latvia


1992

The University of Tokyo
 Institute for Solid State Physics
Tōkyō, Japan


1986

Max Planck Institute for Intelligent Systems, Stuttgart
Stuttgart, BadenWürttemberg, Germany


19781983

Technical University of Denmark
København, Capital Region, Denmark
