Review and Prospect of First-principles Calculations on Piezoelectric Materials

Abstract

The first-principles calculations were widely used in many different fields of materials science. Most of the calculations were based on the density functional theory. Starting from the density functional theory (DFT), we first summarized the theory of first-principles calculations in detail, then we introduced how to get the piezoelectric constants, dielectric constants etc by using the density functional perturbation theory (DFPT) and the Berry-phase theory. We summarized the recent literatures about the first-principles calculations of piezoelectric properties. In the end we summed up the problem existed nowadays and foresaw the future.