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 lat...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2012-07, Vol.407 (13), p.2632-2636
Main Authors: Benrekia, A.R., Benkhettou, N., Nassour, A., Driz, M., Sahnoun, M., Lebègue, S.
Format: Article
Language:English
Subjects:
Approximation
Condensed matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Density functional theory
Electron density of states and band structure of crystalline solids
Electron states
Electronic structure calculations
Electronics
Exact sciences and technology
General theory
GW approximation
Lattice dynamics
Lattice parameters
Mathematical analysis
Optical properties
Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation
Optical properties of bulk materials and thin films
Other inorganic compounds
Perovskite
Phonon states and bands, normal modes, and phonon dispersion
Phonons and vibrations in crystal lattices
Physics
Strontium titanates
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Summary: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.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2012.04.013