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FP-APW plus lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects

SYSNO ASEP	0342941
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	FP-APW plus lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects
Author(s)	Bouhemadou, A. (DZ) Khenata, R. (DZ) Kharoubi, M. (DZ) Seddik, R. (CH) Al-Douri, Y. (MY) Reshak, Ali H (UEK-B)
Number of authors	6
Source Title	Computational Materials Science. - : Elsevier - ISSN 0927-0256 Roč. 45, č. 2 (2009), s. 474-479
Number of pages	6 s.
Language	eng - English
Country	NL - Netherlands
Keywords	III-P compounds ; Elastic moduli ; Pressure effect
Subject RIV	BO - Biophysics
CEZ	AV0Z60870520 - UEK-B (2005-2011)
UT WOS	000265005500041
DOI	10.1016/j.commatsci.2008.11.013
Annotation	The effect of high-pressures on the structural and elastic properties of XP zinc-blende compounds, with X = B, Al, Ga and In, has been investigated using the full-potential augmented plane wave plus local orbitals method within density functional theory. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The elastic constants and their pressure dependence are calculated using total energy variation with strain technique. We derived the bulk modulus, shear modulus, Young's modulus and Poisson's ratio for ideal polycrystalline XP aggregates. We estimated the Debye temperature of XP compounds from the average sound velocity. Our results are in reasonable agreement with the available theoretical and experimental data.
Workplace	Global Change Research Institute
Contact	Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268
Year of Publishing	2011

Number of the records: 1