title: First-principles determination of electromechanical responses of solids under finite electric fields.
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.
authors.affiliation: Physics Department, University of Arkansas, Fayetteville, Arkansas 72701, USA.
authors.forename: Huaxiang
authors.initials: H
authors.lastname: Fu
authors.forename: L
authors.initials: L
authors.lastname: Bellaiche