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Description
| - The electronic and optical properties of M2S (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure have been calculated, using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism (EV-GGA) is applied so as to optimize the corresponding potential for band structure calculations. The calculated equilibrium lattices and bulk moduli are in good agreement with the available data. Band structure, density of states, electron charge density and pressure coefficients of energy gaps are given. Results obtained for band structure using EV-GGA are larger than those with LDA and GGA. It is found that the spin-orbit coupling lifts the triple degeneracy at the Gamma point and the double degeneracy at the X point. The analysis of the electron charge density shows that the M-S bonds hav
- The electronic and optical properties of M2S (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure have been calculated, using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism (EV-GGA) is applied so as to optimize the corresponding potential for band structure calculations. The calculated equilibrium lattices and bulk moduli are in good agreement with the available data. Band structure, density of states, electron charge density and pressure coefficients of energy gaps are given. Results obtained for band structure using EV-GGA are larger than those with LDA and GGA. It is found that the spin-orbit coupling lifts the triple degeneracy at the Gamma point and the double degeneracy at the X point. The analysis of the electron charge density shows that the M-S bonds hav (en)
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Title
| - FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure
- FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure (en)
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skos:prefLabel
| - FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure
- FP-APW plus lo calculations of the electronic and optical properties of alkali metal sulfides under pressure (en)
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skos:notation
| - RIV/60076658:12640/09:00010065!RIV10-MSM-12640___
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/60076658:12640/09:00010065
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - GENERALIZED GRADIENT APPROXIMATION; STRUCTURAL PHASE-STABILITY; LITHIUM-ION BATTERIES; HARTREE-FOCK; AB-INITIO; NA2S; SOLIDS; LI2S; ANTIFLUORITE; TRANSITION (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
| - GB - Spojené království Velké Británie a Severního Irska
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
| - Journal of Physics-Condensed Matter
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Reshak, Ali Hussain
- Khenata, R.
- Amrani, B.
- Bouhemadou, A.
- Rached, D.
- Khachai, H.
- Haddou, A.
- Soudini, B.
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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http://localhost/t...ganizacniJednotka
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is http://linked.open...avai/riv/vysledek
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