期刊
PHYSICA B-CONDENSED MATTER
卷 407, 期 18, 页码 3705-3708出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physb.2012.05.025
关键词
Dielectric property; Thermodynamics property; DFT; CSTO
The lattice constants, band structure and dielectric properties of Ca-1 - 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. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.
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