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First‐principles elastic properties of BAs
Author(s) -
HerreraCabrera M. J.,
RodríguezHernández P.,
Muñoz A.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10387
Subject(s) - pseudopotential , bulk modulus , elastic modulus , phonon , density functional theory , local density approximation , ab initio , moduli , chemistry , electronic structure , quantum , electronic band structure , thermodynamics , condensed matter physics , computational chemistry , physics , quantum mechanics
We used an ab initio total energy pseudopotential technique within the density functional theory in the local‐density approximation to determine the full set of first‐order elastic constants of BAs, which have not been established experimentally. We also calculated the bulk modulus, the optical phonon frequency at the Γ point, and we present a study of the electronic band structure. Finally we also determined the pressure dependence of the elastic constants C ij. Due to the absence of the experimental data our results can be considered as reliable predictions of the elastic moduli and the pressure derivatives. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003