Studies of the structural,electronic and dielectric properties of Ca1−xSrxTiO3 |
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| Authors: | HaiChuan Chen JianPing Long Lijun Yang XueSong Wei KaMa Huang |
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| Institution: | 1. College of Electrical Engineering and Information Technology, Xihua University, Chengdu 610039, China;2. College of Electronics and Information Engineering, Sichuan University, Chengdu 610065, China;3. College of Materials and Chemistry & Chemical Engineering, Chengdu University of Technology, Chengdu 610059, China |
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| Abstract: | The lattice constants, band structure and dielectric properties of Ca1−xSrxTiO3 (0<x<1) (CSTO) have been studies by using the first-principles implemented with the GGA-PBEsol method. The calculation results shows that the lattice constants of CSTO obeys the Vegard model while the energy gap of CSTO shows a decreasing trend with the changing molar fraction x. The real and imaginary parts of the dielectric function and the static dielectric constant of the CSTO, optical permittivity and the static refractive index, are given to support the potential applications of the compounds in the future. |
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| Keywords: | Dielectric property Thermodynamics property DFT CSTO |
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