General microscopic model of magnetoelastic coupling from first principles
Genre
Journal ArticleDate
2015-03-30Author
Lu, XZWu, X
Xiang, HJ
Permanent link to this record
http://hdl.handle.net/20.500.12613/5814
Metadata
Show full item recordDOI
10.1103/PhysRevB.91.100405Abstract
© 2015 American Physical Society. Magnetoelastic coupling, i.e., the change of crystal lattice induced by a spin order, is not only scientifically interesting, but also technically important. In this work, we propose a general microscopic model from first-principles calculations to describe the magnetoelastic coupling and provide a way to construct the microscopic model from density functional theory calculations. Based on this model, we reveal that there exists a previously unexpected contribution to the electric polarization induced by the spin order in multiferroics due to the combined effects of magnetoelastic coupling and piezoelectric effect. Interestingly and surprisingly, we find that this lattice-deformation contribution to the polarization is even larger than that from the pure electronic and ion-displacement contributions in BiFeO3. This model of magnetoelastic coupling can be generally applied to investigate the other magnetoelastic phenomena.Citation to related work
American Physical Society (APS)Has part
Physical Review B - Condensed Matter and Materials PhysicsADA compliance
For Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.eduae974a485f413a2113503eed53cd6c53
http://dx.doi.org/10.34944/dspace/5796