Electronic and optical properties of Sr(Ti,Zr)O3 crystals in the cubic (Pm-3m) and tetragonal (I4/mcm) phase were calculated by the first-principles calculations using the density functional theory and the local density approximation. The band structure of cubic and tetragonal phases show an indirect band gap at (R-Γ) point and at (M-Γ) point in the Brillouin zone, respectively. The linear photon-energy dependent dielectric functions and some optical properties such as the absorption coefficient, energy-loss function and reflectivity are calculated for both phases. The optical properties of tetragonal phase of Sr(Ti,Zr)O3 were investigated by theoretical methods for the first time. We have also made some comparisons with the available related experimental and theoretical data.
The high temperature and pressure effects on the elastic properties of the AgRE (RE=Sc, Tm, Er, Dy, Tb) intermetallic compounds with B2 structure have been performed from first principle calculations. For the temperature range 0-1000 K, the second order elastic constants for all the AgRE intermetallic compounds follow a normal behavior: they decrease with increasing temperature. The pressure dependence of the second order elastic constants has been investigated on the basis of the third order elastic constants. Temperature and pressure dependent elastic anisotropic parameters A have been calculated based on the temperature and pressure dependent elastic constants.
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