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Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P, As and Sb) under pressure effect

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Main Authors:	Hachemaoui, M., Khenata, R., Bouhemadou, A., S., Bin-Omran, Ali H. Reshak, Al-Jaary, Semari, F.
Format:	Article
Language:	English
Published:	Elsevier Ltd. 2010
Subjects:	Skutterudites FP-APW+lo Elastic properties Pressure effect
Online Access:	http://dspace.unimap.edu.my/xmlui/handle/123456789/10218
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id	my.unimap-10218
record_format	dspace
spelling	my.unimap-102182010-11-15T08:19:03Z Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P, As and Sb) under pressure effect Hachemaoui, M. Khenata, R. Bouhemadou, A. S., Bin-Omran Ali H. Reshak, Al-Jaary Semari, F. Skutterudites FP-APW+lo Elastic properties Pressure effect Link to publisher’s homepage at http://www.elsevier.com We have performed accurate ab initio total energy calculations using the full-potential linear augmented plane wave plus local orbitals method with the local density approximation for the exchangecorrelation potential to investigate the systematic trends for structural and elastic properties of the cubic LaFe4A12 skutterudites' family depending on the type of A pnicogen atom (A stands for P, As and Sb). The calculated equilibrium lattice constants and internal free parameters are in good agreement with the experimental results. For the first time, the numerical estimates of the independent elastic constants and their pressure dependence are performed using the total energy variation as function of strain technique. Isotropic elastic parameters and related properties, namely bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Lam's coefficients, average sound velocity and Debye temperature, are estimated in the framework of the VoigtReussHill approximation for ideal polycrystalline LaFe4A12 aggregates. 2010-11-15T08:19:03Z 2010-11-15T08:19:03Z 2010-10 Article Solid State Communications, vol. 150(39-40), 2010, pages 1869-1873 0038-1098 http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TVW-50PCMD8-2-7&_cdi=5545&_user=1659113&_pii=S0038109810004588&_origin=search&_coverDate=10%2F31%2F2010&_sk=998499960&view=c&wchp=dGLbVlW-zSkzk&md5=3daed1069ed2a553251ca762fc761285&ie=/sdarticle.pdf http://hdl.handle.net/123456789/10218 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	Skutterudites FP-APW+lo Elastic properties Pressure effect
spellingShingle	Skutterudites FP-APW+lo Elastic properties Pressure effect Hachemaoui, M. Khenata, R. Bouhemadou, A. S., Bin-Omran Ali H. Reshak, Al-Jaary Semari, F. Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P, As and Sb) under pressure effect
description	Link to publisher’s homepage at http://www.elsevier.com
format	Article
author	Hachemaoui, M. Khenata, R. Bouhemadou, A. S., Bin-Omran Ali H. Reshak, Al-Jaary Semari, F.
author_facet	Hachemaoui, M. Khenata, R. Bouhemadou, A. S., Bin-Omran Ali H. Reshak, Al-Jaary Semari, F.
author_sort	Hachemaoui, M.
title	Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P, As and Sb) under pressure effect
title_short	Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P, As and Sb) under pressure effect
title_full	Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P, As and Sb) under pressure effect
title_fullStr	Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P, As and Sb) under pressure effect
title_full_unstemmed	Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P, As and Sb) under pressure effect
title_sort	prediction study of the structural and elastic properties for the cubic skutterudites lafe4a12 (a = p, as and sb) under pressure effect
publisher	Elsevier Ltd.
publishDate	2010
url	http://dspace.unimap.edu.my/xmlui/handle/123456789/10218
_version_	1643789788816343040
score	13.222552

Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P, As and Sb) under pressure effect

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