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

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• 作者：A.R. Benrekia^a ; ^{benrekia.ahmed@yahoo.com} ; N. Benkhettou^b ; A. Nassour^c ; M. Driz^d ; M. Sahnoun^e ; S. Lebè ; gue^c
• 关键词：Optical properties ; Density functional theory ; GW approximation ; Perovskite ; Electronic structure calculations
• 刊名：Physica B
• 出版年：2012
• 期刊代码：53_09214526
• 类别：ph
• 出版时间：1 July, 2012
• 卷：407
• 期：13
• 页码：2632-2636
• 文件大小：320 K

摘要

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.