First-principles study of structurally modulated multiferroic CaMn$_7$O$_{12}$

Kun Cao; Roger D. Johnson; Natasha Perks; Feliciano Giustino; Paolo G. Radaelli

doi:10.1103/PhysRevB.91.064422

First-principles study of structurally modulated multiferroic CaMn$_7$O$_{12}$

Materials Science 2015-06-23 v1 Strongly Correlated Electrons

Authors: Kun Cao , Roger D. Johnson , Natasha Perks , Feliciano Giustino , Paolo G. Radaelli

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Abstract

We study the electronic and magnetic structures of multiferroic CaMn $_7$ O $_{12}$ by first-principle calculations, based on the experimentally determined modulated crystal structure. We confirm the presence of a 3 $d$ orbital modulation of the Mn2 (Mn $^{3+}$ ) sites, previously inferred from the Jahn-Teller crystal distortions. Our results indicate that in the multiferroic phase the magnetic structure of the Mn3 (Mn $^{4+}$ ) sites is anharmonically modulated via orbitally-mediated coupling with the structural modulation, and that the Dzyaloshinskii-Moriya and exchange striction mechanisms contribute equally to the polarization

Keywords

multiferroic frustrated magnetism magnetocaloric effect

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@article{arxiv.1502.03351,
  title  = {First-principles study of structurally modulated multiferroic CaMn$_7$O$_{12}$},
  author = {Kun Cao and Roger D. Johnson and Natasha Perks and Feliciano Giustino and Paolo G. Radaelli},
  journal= {arXiv preprint arXiv:1502.03351},
  year   = {2015}
}

First-principles study of structurally modulated multiferroic CaMn$_7$O$_{12}$

Abstract

Keywords

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