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First‐principles elastic constants and electronic structure of BP, BAs, and BSb
Author(s) -
Meradji H.,
Drablia S.,
Ghemid S.,
Belkhir H.,
Bouhafs B.,
Tadjer A.
Publication year - 2004
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200302064
Subject(s) - local density approximation , atomic orbital , plane wave , thermodynamics , series (stratigraphy) , elastic energy , constant (computer programming) , chemistry , zinc , electronic structure , materials science , condensed matter physics , physics , computational chemistry , quantum mechanics , geology , metallurgy , computer science , electron , paleontology , programming language
We have carried out a first‐principles total‐energy calculation of the structural and the elastic properties for the series of boron compounds BP, BAs, and BSb. We have applied the augmented plane‐wave plus local‐orbitals method with both the local‐density approximation (LDA) and the generalized gradient approximation (GGA). Since there have been no previous theoretical or experimental determinations, our calculations provide the first available information on the elastic constants of these materials. The elastic constants have been derived by the stress‐strain relation. We have calculated all of the equilibrium structural parameters for both phases: rock salt and zinc blende structures. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)