Structural, electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations

We present first-principles VASP calculations of the structural, electronic, vibrational, and optical properties of paraelectric SrTiO3 and KTaO3. The ab initio calculations are performed in the framework of density functional theory with different exchange-correlation potentials. Our calculated lattice parameters, elastic constants, and vibrational frequencies are found to be in good agreement with the available experimental values. Then, the band structures are calculated with the GW approximation, and the corresponding band gap is used to obtain the optical properties of SrTiO3 and KTaO3. (C) 2012 Elsevier B.V. All rights reserved.