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First-principles study of structurally modulated multiferroic CaMn₇O₁₂

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arxiv 1502.03351 v1 pith:NKOUJWCN submitted 2015-02-11 cond-mat.mtrl-sci cond-mat.str-el

First-principles study of structurally modulated multiferroic CaMn₇O₁₂

Kun Cao , Roger D. Johnson , Natasha Perks , Feliciano Giustino , Paolo G. Radaelli This is my paper
classification cond-mat.mtrl-sci cond-mat.str-el
keywords modulatedmultiferroiccamncrystalmagneticmodulationsitesstructure
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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

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