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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67179843%3A_____%2F09%3A00342941" target="_blank" >RIV/67179843:_____/09:00342941 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2009

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Computational Materials Science

ISSN

0927-0256

e-ISSN

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Volume of the periodical

45

Issue of the periodical within the volume

2

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

6

Pages from-to

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UT code for WoS article

000265005500041

EID of the result in the Scopus database

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