Počet záznamů: 1

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

  1. 1.
    0342941 - UEK-B 2011 RIV NL eng J - Článek v odborném periodiku
    Bouhemadou, A. - Khenata, R. - Kharoubi, M. - Seddik, R. - Al-Douri, Y. - Reshak, Ali H
    FP-APW plus lo calculations of the elastic properties in zinc-blende III-P compounds under pressure effects.
    Computational Materials Science. Roč. 45, č. 2 (2009), s. 474-479 ISSN 0927-0256
    Výzkumný záměr: CEZ:AV0Z60870520
    Klíčová slova: III-P compounds * Elastic moduli * Pressure effect
    Kód oboru RIV: BO - Biofyzika
    Impakt faktor: 1.522, rok: 2009

    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.
    Trvalý link: http://hdl.handle.net/11104/0185542