Phys. Rev. Lett. 91, 057601 (2003) [4 pages]First-Principles Determination of Electromechanical Responses of Solids under Finite Electric FieldsReceived 28 March 2003; published 30 July 2003 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 electromechanical responses in materials. We illustrate this approach by computing piezoelectric and dielectric responses of two rather different compounds, namely, ferroelectric PbTiO3 and semiconductor GaN. © 2003 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.91.057601
DOI:
10.1103/PhysRevLett.91.057601
PACS:
77.65.–j, 77.84.Bw, 78.20.Bh
|
|
About | Terms and Conditions | Subscriptions | Search | Help
Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.