First-principles study of electronic structure and optical properties of barium strontium titanates (BaxSr1−xTiO3) |
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Authors: | CB Samantaray H Sim H Hwang |
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Institution: | Department of Materials Science and Engineering, Kwangju Institute of Science and Technology, 1 Oryong-dong, Buk-gu, Gwangju 500-712, Republic of Korea |
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Abstract: | Using first-principles calculations based on density-functional theory in its local-density approximation, we investigate the energy band structures and total density of states (TDOS) of barium strontium titanates (BSTs). Direct band gaps of 1.89 and 1.87 eV at the Γ point in the Brillouin zone are calculated for BaxSr1−xTiO3 (x = 2/3 and 1/3), respectively. The optical properties of the above perovskites in the core-level spectra are investigated by the first-principles under scissor approximation. The real and imaginary parts of the complex dielectric function and derive optical constants, viz., the refractive index, extinction coefficient, reflectivity, and the electron energy-loss spectrum are calculated. |
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Keywords: | Ferroelectrics Band structure Optical properties BST |
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