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Ab initio volume‐dependent elastic and lattice dynamics properties of KTaO 3
Author(s) -
Cabuk Suleyman
Publication year - 2010
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.200945294
Subject(s) - hydrostatic pressure , ab initio , materials science , hydrostatic equilibrium , condensed matter physics , dielectric , lattice constant , local density approximation , ab initio quantum chemistry methods , lattice (music) , pseudopotential , density functional theory , thermodynamics , electronic structure , computational chemistry , chemistry , physics , diffraction , quantum mechanics , molecule , acoustics , optoelectronics
Ab initio calculations have been performed to investigate the behaviour under hydrostatic pressure of the structural and electronic properties, the optical dielectric constant, the Born effective charges, and elastic and dynamical properties in cubic perovskite KTaO 3 . These physical properties have been calculated within the local density approximation in the frame of density functional theory. The results for the pressure behaviour of these properties of KTaO 3 are in agreement with experimental data when available; in other cases they may be considered as predictions.