Skip to content
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Menu
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Menu
Home
About Us
Resources
Profiles Metrics
Authors Directory
Institutions Directory
Top Authors
Top Institutions
Top Sponsors
AI Digest
Contact Us
Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
materials science
FP-APW+lo calculations of the electronic and optical properties of alkali metal sulfides under pressure
Journal of Physics Condensed Matter, Volume 21, No. 9, Article 095404, Year 2009
Notification
URL copied to clipboard!
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 Γ point and the double degeneracy at the X point. The analysis of the electron charge density shows that the M-S bonds have a significant ionic character. The complex dielectric functions ε2(ω) for alkali metal sulfides were calculated for radiation up to 30 eV and the assignment of the critical points to the band structure energy differences at various points of the Brillouin zone was made. The pressure and volume dependence of the static dielectric constant and the refractive index are calculated. © 2009 IOP Publishing Ltd.
Authors & Co-Authors
Khachai, Houari
Algeria, Sidi Bel Abbes
Université Djillali Liabes de Sidi Bel Abbes
Khenata, Rabah
Algeria, Mascara
Université Mustapha Stambouli de Mascara
Bouhemadou, Abdelmadjid
Algeria, Setif
Université Ferhat Abbas Sétif 1
Haddou, Abdelghani
Algeria, Sidi Bel Abbes
Université Djillali Liabes de Sidi Bel Abbes
Reshak, Ali Hussain
Czech Republic, Ceske Budejovice
Jihočeská Univerzita V Českých Budějovicích
Czech Republic, Prague
Academy of Sciences of the Czech Republic
Amrani, Bouhalouane
Algeria, Mascara
Université Mustapha Stambouli de Mascara
Rached, Djamel
Algeria, Sidi Bel Abbes
Université Djillali Liabes de Sidi Bel Abbes
Soudini, Belabbèss Abbes
Algeria, Sidi Bel Abbes
Université Djillali Liabes de Sidi Bel Abbes
Statistics
Citations: 38
Authors: 8
Affiliations: 5
Identifiers
Doi:
10.1088/0953-8984/21/9/095404
ISSN:
09538984
e-ISSN:
1361648X
Research Areas
Cancer