An Electronic Band Structure Calculation and the Optical Properties of Alkaline-Earth Sulphides
Valeri S. Stepanyuk,András Szász,O. V. Farberovich,A. A. Grigorenko,A. V. Kozlov,V. V. Mikhailin +5 more
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In this paper, the electronic band structure of CaS, SrS, and BaS is calculated by linear augmented plane waves (LAPW), which is applied for the explanation of the optical properties of the alkaline-earth-metal sulphides.Abstract:
The electronic band structure of CaS, SrS, and BaS is calculated by linear augmented plane waves (LAPW). The calculation is applied for the explanation of the optical properties of the alkalineearth-metal sulphides.
Die elektronische Bandstruktur von CaS, SrS und BaS wird mit der LAPW-Methode berechnet. Die Rechnung wird fur die Erklarung der optischen Eigenschaften der Erdalkali-Sulphide benutzt.read more
Citations
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X-ray absorption near-edge structure (XANES) spectroscopy
TL;DR: X-ray absorption near-edge structure (XANES) spectroscopy using synchrotron radiation is a well-established technique providing information on the electronic, structural and magnetic properties of matter as discussed by the authors.
Journal ArticleDOI
Optical properties of strontium monochalcogenides from first principles
M. Dadsetani,A. Pourghazi +1 more
TL;DR: In this article, the exchange-correlation potential is treated by the generalized gradient approximation (GGA) within the scheme of J. P. Perdew, K. Burke, and M. H. Ernzerhof.
Journal ArticleDOI
First-principle study of structural, electronic and elastic properties of SrS, SrSe and SrTe under pressure
TL;DR: In this article, the fullpotential linearized augmented plane wave method (FP-LAPW) within the generalized gradient approximation (GGA) was used to calculate the electronic band structures and the total energies of SrS, SrSe and SrTe in NaCl- and CsCl-type structures.
Journal ArticleDOI
Electronic structure of MS (M = Ca, Mg, Fe, Mn): X-ray absorption analysis
TL;DR: In this article, an agreement between full multiple scattering theoretical simulations and experiment is reached for comparatively large clusters (consisting of 9--13 shells) of sulfides with the NaCl-type structure (MgS, CaS, MnS, and FeS).
Journal ArticleDOI
Calcium L2,3-edge XANES of carbonates, carbonate apatite, and oldhamite (CaS)
Michael E. Fleet,Xiaoyang Liu +1 more
TL;DR: In this article, the local electronic structure and stereochemistry of calcite, aragonite, dolomite, ferroan dolmite, manganoan calcite and synthetic carbonate hydroxylapatite (CHAP) have been studied using Ca L 2,3 -edge X-ray absorption near-edge structure (XANES) spectroscopy.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Accurate exchange-correlation potential for silicon and its discontinuity on addition of an electron.
Rex Godby,M. Schlüter,L. J. Sham +2 more
TL;DR: An accurate density-functional exchange-correlation potential, Vxc(r), for silicon, is obtained from calculations of the self-energy Σ(r,r′,ω), with remarkably close agreement with that obtained with the LDA.
Journal ArticleDOI
Use of energy derivative of the radial solution in an augmented plane wave method: application to copper
D D Koelling,G O Arbman +1 more
TL;DR: In this paper, the authors presented an application of the method, previously suggested by Marcus (1967) and analysed by Andersen to the Chodorow copper potential and examined its precision and its convergence properties.
Journal ArticleDOI
Quasiparticle energies in GaAs and AlAs.
Rex Godby,M. Schlüter,L. J. Sham +2 more
TL;DR: Good agreement is obtained, except for the L conduction-band minimum in AlAs, which is found to be 0.8±0.2 eV above the X minimum rather than 0.3 eV as found in the literature, and a new interpretation of the experimental data is proposed.
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