General microscopic model of magnetoelastic coupling from first principles
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 firstprinciples 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 latticedeformation contribution to the polarization is even larger than that from the pure electronic and ion-displacement contributions in BiFeO3. We conclude this model of magnetoelastic coupling can be generally applied to investigate the other magnetoelastic phenomena.
- Authors:
-
- Fudan Univ., Shanghai (China)
- Temple Univ., Philadelphia, PA (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC)
- OSTI Identifier:
- 1385393
- Alternate Identifier(s):
- OSTI ID: 1181357
- Grant/Contract Number:
- SC0012575; NCET-10-0351
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 10; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials)
Citation Formats
Lu, X. Z., Wu, Xifan, and Xiang, H. J. General microscopic model of magnetoelastic coupling from first principles. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.100405.
Lu, X. Z., Wu, Xifan, & Xiang, H. J. General microscopic model of magnetoelastic coupling from first principles. United States. https://doi.org/10.1103/PhysRevB.91.100405
Lu, X. Z., Wu, Xifan, and Xiang, H. J. Mon .
"General microscopic model of magnetoelastic coupling from first principles". United States. https://doi.org/10.1103/PhysRevB.91.100405. https://www.osti.gov/servlets/purl/1385393.
@article{osti_1385393,
title = {General microscopic model of magnetoelastic coupling from first principles},
author = {Lu, X. Z. and Wu, Xifan and Xiang, H. J.},
abstractNote = {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 firstprinciples 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 latticedeformation contribution to the polarization is even larger than that from the pure electronic and ion-displacement contributions in BiFeO3. We conclude this model of magnetoelastic coupling can be generally applied to investigate the other magnetoelastic phenomena.},
doi = {10.1103/PhysRevB.91.100405},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 10,
volume = 91,
place = {United States},
year = {Mon Mar 30 00:00:00 EDT 2015},
month = {Mon Mar 30 00:00:00 EDT 2015}
}
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