Studies of the structural, electronic and dielectric properties of Ca1-xSrxTiO3

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.