First-principles determination of electromechanical responses of solids under finite electric fields

Phys Rev Lett. 2003 Aug 1;91(5):057601. doi: 10.1103/PhysRevLett.91.057601. Epub 2003 Jul 30.

Abstract

We describe a first-principles, easy-to-implement, and efficient approach for determining the structural geometry of insulating solids under finite electric fields. This method consists of simultaneously minimizing the field-induced total ionic forces and the electric free energy. Moreover, we present a theory to analyze its predictions that provides a microscopic understanding of electro-mechanical responses in materials. We illustrate this approach by computing piezoelectric and dielectric responses of two rather different compounds, namely, ferroelectric PbTiO3 and semiconductor GaN.