NbSbO4 Kristalinin Yapısal, Elastik ve Piezoelektrik Özelliklerinin İncelenmesi

Abstract

The structural, elastic, and piezoelectric properties of the NbSbO4 crystal were calculated based on the density functional theory. These properties were calculated using the ABINIT package program under both the generalized gradient approximation and the local density approximation. The elastic stiffness tensor and the elastic compliance tensor for the NbSbO4 crystal were calculated in the ground state. Voigt Bulk Modulus, Reuss Bulk Modulus, Hill Bulk Modulus, Voigt Shear Modulus, Reuss Shear Modulus, Hill Shear Modulus, Young Modulus, Poisson Ratio, Flexibility Coefficient, Debye temperature, Longitudinal sound wave velocity for NbSbO4 crystal using elastic stiffness and elastic compliance tensor, Transverse sound wave velocity and Average speed of sound were calculated. Then, the ground state piezoelectric tensor of the NbSbO4 crystal was calculated. Accordingly, 2D longitudinal surfaces and 3D representation surfaces of the piezoelectric tensor were obtained using MTEX software. The properties obtained with both the generalized gradient approximation and the local density approximation are compared. As a result of the calculations, it was understood that the material was a flexible and formable material in both approximations.