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

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

References in corpus (6)

• Role of the Dzyaloshinskii-Moriya interaction in multiferroic perovskites
• Giant improper ferroelectricity in the ferroaxial magnet CaMn7O12
• Multiferroic Properties of CaMn${}_7$O${}_{12}$
• Giant Ferroelectric Polarization of CaMn7O12 Induced by a Combined Effect of Dzyaloshinskii-Moriya Interaction and Exchange Striction
• Ferroelectricity driven by the non-centrosymmetric magnetic ordering in multiferroic TbMn_2O_5: a first-principles study
• First-principles study of the lattice and electronic structures of TbMn${}_2$O${}_5$

Cited by in corpus (3)

• Modulated spin helicity stabilized by incommensurate orbital density waves in a quadruple perovskite manganite
• Universal magneto-orbital ordering in the divalent $A$-site quadruple perovskite manganites $A$Mn${}_7$O${}_{12}$ ($A$ = Ca, Sr, Cd, and Pb)
• Improper magnetic ferroelectricity of nearly pure electronic nature in cycloidal spiral CaMn${}_7$O${}_{12}$