Theoretical prediction by DFT on properties of β′-SrTa2O6 crystal

Based on the Density Functional Theory (DFT) electronic band structure, state density, linear optics, elastic, dynamic and thermodynamic properties of ??-SrTa2O6 crystal with P4/mbm (No. 127) space group were investigated help ABINIT Wien2k code. In study, it was found that is classified as a semiconductor an indirect bandgap. For this crystal, dielectric function obtained optical constants such energy loss function, extinction coefficient, absorption coefficient reflectivity calculated. The components elastic stiffness tensor, phonon dispersion, density contribution each atom to obtained. Finally, determined for crystal. Furthermore, changes in free (F), internal (E), entropy (S) heat capacity (C) depending temperature investigated.