Physical Properties of Piezoelectric Zr3GeO8 Crystal

Abstract

Based on first-principal calculations using density functional theory, the structural, electronic band structure, density of state, linear optical properties, dynamic properties, and thermodynamic properties have been calculated for the Zr3GeO8 crystal. According to the structural optimization and electronic band structure calculation of the Zr3GeO8 crystal, the band gap is 4.4663 eV and it has been obtained that it has an indirect band gap. For the Zr3GeO8 crystal, linear optical properties in the ground state and some constants such as energy loss functions, reflectivity and absorption coefficient are calculated depending on the linear optical properties. The phonon distribution of the Zr3GeO8 crystal, the density of the state and the contribution of each atom to the state density were calculated. Finally, the free energy, internal energy, entropy, and heat capacity for the Zr3GeO8 crystal were calculated under the local density approximation as in all calculations.