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
First-principles calculations of the elastic, electronic, and optical properties of the filled skutterudites Ce Fe4 P12 and Th Fe4 P12
Physical Review B - Condensed Matter and Materials Physics, Volume 75, No. 19, Article 195131, Year 2007
Notification
URL copied to clipboard!
Description
The complex density-functional theory calculations of structural, electronic, and optical properties for two principal representatives of the filled skutterudites Ce Fe4 P12 and Th Fe4 P12 have been reported using the full-potential linearized augmented plane-wave method plus local orbitals, as implemented in the WIEN2K code. In this approach, the local-density approximation is used for the exchange-correlation potential. We performed these calculations with and without spin-orbit interactions. Results are given for lattice constant, bulk modulus, and its pressure derivative. Band structure, density of states, pressure coefficients of energy gaps, and refractive indices are also given. We note that both Ce Fe4 P12 and Th Fe4 P12 are semiconductors with indirect and direct energy gaps, respectively. The valence-band maximum is located at Γ for both compounds, whereas the conduction-band minimum is located at Γ for Th Fe4 P12 and at N for Ce Fe4 P12. Our results are compared with previous theoretical calculations and experimental data. © 2007 The American Physical Society.
Authors & Co-Authors
Khenata, Rabah
Algeria, Mascara
Université Mustapha Stambouli de Mascara
Bouhemadou, Abdelmadjid
Algeria, Setif
Université Ferhat Abbas Sétif 1
Reshak, Ali Hussain
Czech Republic, Ceske Budejovice
Jihočeská Univerzita V Českých Budějovicích
Ahmed, Rashid Salman
Pakistan, Lahore
University of the Punjab
Bouhafs, Bachir
Algeria, Sidi Bel Abbes
Université Djillali Liabes de Sidi Bel Abbes
Rached, Djamel
Algeria, Mascara
Université Mustapha Stambouli de Mascara
Al-Douri, Yaroub K.
France, Caen
Crismat - Laboratoire de Crystallographie et Sciences Des Matériaux
Rérat, Michel
France, Pau
Universite de Pau et Des Pays de L'adour
Statistics
Citations: 64
Authors: 8
Affiliations: 7
Identifiers
Doi:
10.1103/PhysRevB.75.195131
ISSN:
10980121
e-ISSN:
1550235X