Ab initio volume-dependent elastic and lattice dynamics properties of KTaO3

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 KTaO3. 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 KTaO3 are in agreement with experimental data when available; in other cases they may be considered as predictions. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim