Article ID Journal Published Year Pages File Type
1810628 Physica B: Condensed Matter 2012 5 Pages PDF
Abstract
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 bandstructures are calculated with the GW approximation, and the corresponding band gap is used to obtain the optical properties of SrTiO3 and KTaO3.
Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
Authors
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