Structural,electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations |
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| Authors: | AR Benrekia N Benkhettou A Nassour M Driz M Sahnoun S Lebègue |
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| Institution: | 1. Faculty of Science and Technology, University of Medea, Algeria;2. Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université Djillali Liabes de Sidi Bel Abbes, Algeria;3. Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Université BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France;4. Applied Material Laboratory (AML), Electronics Department, University of Sidi bel Abbes (DZ 22000), Algeria;5. Laboratoire de Physique Quantique de la Matière et Modélisations Mathématique (LPQ3M), Faculty of Science and Technology,University of Mascara, Algeria |
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| 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. |
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| Keywords: | Optical properties Density functional theory GW approximation Perovskite Electronic structure calculations |
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