Estimation of Piezoelectric Response Using Maximally Localized Wannier Function and Its Application to the Bismuth-Based Ferroelectric Materials

Abstract

Estimation of piezoelectric coefficient using maximally localized Wannier function (MLWF) is performed for several ferroelectric materials. The advantage of this method is that we can decompose the piezoelectric coefficient into each orbital of MLWF and can obtain physical information on the piezoelectric response from the viewpoint of electric structure. We divide the piezoelectric coefficient into the “electric” and “ionic” parts. For the electric part, we further divide it into each MLWF orbital contribution. We have applied this method to BaTiO3, PbTiO3, and the bismuth-based ferroelectric materials BiAlO3 and BiFeO3. We show the detailed characteristics of the piezoelectric response in these materials.