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First-principle investigation on multiferroicity in cubic perovskite LaMn3Fe4O12 compound

Publication ,  Journal Article
Lin, S; Zhang, M; Wang, Z; Pan, Y
Published in: Computational Materials Science
June 1, 2017

We present a theoretical study on structural stability, magnetism and ferroelectricity in an A-site ordered cubic perovskite LaMn3Fe4O12 (LMFO) compound using first-principle calculation. The calculated results indicated that LMFO was a thermodynamically stable insulator and the stability of the dual G-type antiferromagnetic (AFM) ordering was the most stable state among all considered spin configurations. Besides, a magnetically induced ferroelectricity with the theoretical maximum polarization of around 88.63 μC/m2 along the 〈1 1 1〉 directions was approved and the ferroelectricity was attributed to the probable interaction between Mn3+ and Fe3+ ions with a collinear spin configuration in this cubic perovskite structure.

Duke Scholars

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

June 1, 2017

Volume

133

Start / End Page

116 / 121

Related Subject Headings

  • Materials
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics
 

Citation

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Lin, S., Zhang, M., Wang, Z., & Pan, Y. (2017). First-principle investigation on multiferroicity in cubic perovskite LaMn3Fe4O12 compound. Computational Materials Science, 133, 116–121. https://doi.org/10.1016/j.commatsci.2017.03.015
Lin, S., M. Zhang, Z. Wang, and Y. Pan. “First-principle investigation on multiferroicity in cubic perovskite LaMn3Fe4O12 compound.” Computational Materials Science 133 (June 1, 2017): 116–21. https://doi.org/10.1016/j.commatsci.2017.03.015.
Lin S, Zhang M, Wang Z, Pan Y. First-principle investigation on multiferroicity in cubic perovskite LaMn3Fe4O12 compound. Computational Materials Science. 2017 Jun 1;133:116–21.
Lin, S., et al. “First-principle investigation on multiferroicity in cubic perovskite LaMn3Fe4O12 compound.” Computational Materials Science, vol. 133, June 2017, pp. 116–21. Scopus, doi:10.1016/j.commatsci.2017.03.015.
Lin S, Zhang M, Wang Z, Pan Y. First-principle investigation on multiferroicity in cubic perovskite LaMn3Fe4O12 compound. Computational Materials Science. 2017 Jun 1;133:116–121.
Journal cover image

Published In

Computational Materials Science

DOI

ISSN

0927-0256

Publication Date

June 1, 2017

Volume

133

Start / End Page

116 / 121

Related Subject Headings

  • Materials
  • 0912 Materials Engineering
  • 0205 Optical Physics
  • 0204 Condensed Matter Physics