Počet záznamů: 1
FP-APW plus lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects
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SYSNO ASEP 0342941 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název FP-APW plus lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects Tvůrce(i) Bouhemadou, A. (DZ)
Khenata, R. (DZ)
Kharoubi, M. (DZ)
Seddik, R. (CH)
Al-Douri, Y. (MY)
Reshak, Ali H (UEK-B)Celkový počet autorů 6 Zdroj.dok. Computational Materials Science. - : Elsevier - ISSN 0927-0256
Roč. 45, č. 2 (2009), s. 474-479Poč.str. 6 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova III-P compounds ; Elastic moduli ; Pressure effect Vědní obor RIV BO - Biofyzika CEZ AV0Z60870520 - UEK-B (2005-2011) UT WOS 000265005500041 DOI 10.1016/j.commatsci.2008.11.013 Anotace 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. Pracoviště Ústav výzkumu globální změny Kontakt Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Rok sběru 2011
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