• Editors' Suggestion
  • Rapid Communication

General microscopic model of magnetoelastic coupling from first principles

X. Z. Lu, Xifan Wu, and H. J. Xiang
Phys. Rev. B 91, 100405(R) – Published 30 March 2015

Abstract

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.

  • Figure
  • Figure
  • Figure
  • Figure
  • Received 13 October 2014
  • Revised 10 March 2015

DOI:https://doi.org/10.1103/PhysRevB.91.100405

©2015 American Physical Society

Authors & Affiliations

X. Z. Lu1, Xifan Wu2, and H. J. Xiang1,3,*

  • 1Key Laboratory of Computational Physical Sciences (Ministry of Education), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433, People's Republic of China
  • 2Department of Physics, Temple Materials Institute, and Institute for Computational Molecular Science, Temple University, Philadelphia, Pennsylvania 19122, USA
  • 3Collaborative Innovation Center of Advanced Microstructures, Fudan University, Shanghai 200433, People's Republic of China

  • *hxiang@fudan.edu.cn

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 91, Iss. 10 — 1 March 2015

Reuse & Permissions
Access Options
CHORUS

Article Available via CHORUS

Download Accepted Manuscript

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×