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Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory

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Main Authors: Mohammed Ameri, Keltouma, Boudia, Rabah, Khenata, Prof. Dr., Bachir, Bouhafs, Abdelmajid, Rais, Saad, Binomran, B., Abidri, Yarub, Al-Douri, Assoc. Prof. Dr.
Other Authors: lttnsameri@yahoo.fr
Format: Article
Language:English
Published: Elsevier Ltd. 2014
Subjects:
Ab-initio
Elastic properties
Electronic properties
Debye temperature
Filled skutterudite
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32724
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spelling my.unimap-327242014-03-14T02:41:09Z Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory Mohammed Ameri Keltouma, Boudia Rabah, Khenata, Prof. Dr. Bachir, Bouhafs Abdelmajid, Rais Saad, Binomran B., Abidri Yarub, Al-Douri, Assoc. Prof. Dr. lttnsameri@yahoo.fr khenata_rabah@yahoo.fr somran@ksu.edu.sa yarub@unimap.edu.my Ab-initio Elastic properties Electronic properties Debye temperature Filled skutterudite Link to publisher's homepage at www.elsevier.com Structural, elastic, electronic and thermodynamic properties of the ternary cubic filled skutterudite CeOs4Sb12 compound were calculated using the full-potential linear muffin-tin orbital implementation of density functional theory. The exchange-correlation potential was treated with the local density approximation. The calculated ground state quantities such as the lattice parameter, atomic position parameters of Sb atoms, bulk modulus and its pressure derivative are compared to the available experimental data. We have computed the elastic moduli and their pressure dependence, which have not been calculated or measured yet. The Debye temperature is estimated from the average sound velocity. From the elastic parameter behavior, it is inferred that this compound is elastically stable and brittle in nature. The electronic band structure calculations revealed metallic behavior for the herein studied compound at zero pressure, but under pressure effect, the metallic character disappears and the compound becomes a narrow indirect band gap semiconductor. Through the quasi-harmonic Debye model, in which phononic effects are considered, the effect of pressure P and temperature T on the lattice constant, bulk modulus, heat capacity, thermal expansion coefficient and Debye temperature are investigated. 2014-03-14T02:41:09Z 2014-03-14T02:41:09Z 2013 Article Materials Science in Semiconductor Processing, vol. 16(6), 2013, pages 1508-1516 1369-8001 http://www.sciencedirect.com/science/article/pii/S1369800113001339 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32724 en Elsevier Ltd.
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Ab-initio
Elastic properties
Electronic properties
Debye temperature
Filled skutterudite
spellingShingle Ab-initio
Elastic properties
Electronic properties
Debye temperature
Filled skutterudite
Mohammed Ameri
Keltouma, Boudia
Rabah, Khenata, Prof. Dr.
Bachir, Bouhafs
Abdelmajid, Rais
Saad, Binomran
B., Abidri
Yarub, Al-Douri, Assoc. Prof. Dr.
Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory
description Link to publisher's homepage at www.elsevier.com
author2 lttnsameri@yahoo.fr
author_facet lttnsameri@yahoo.fr
Mohammed Ameri
Keltouma, Boudia
Rabah, Khenata, Prof. Dr.
Bachir, Bouhafs
Abdelmajid, Rais
Saad, Binomran
B., Abidri
Yarub, Al-Douri, Assoc. Prof. Dr.
format Article
author Mohammed Ameri
Keltouma, Boudia
Rabah, Khenata, Prof. Dr.
Bachir, Bouhafs
Abdelmajid, Rais
Saad, Binomran
B., Abidri
Yarub, Al-Douri, Assoc. Prof. Dr.
author_sort Mohammed Ameri
title Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory
title_short Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory
title_full Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory
title_fullStr Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory
title_full_unstemmed Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory
title_sort structural, elastic, electronic and thermodynamic properties of the filled skutterudite ceos4sb12 determined by density functional theory
publisher Elsevier Ltd.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/32724
_version_ 1643796964994711552
score 13.160551

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