Jahn-Teller distortions and charge, orbital and magnetic orders in NaMn7O12

Abstract

With the use of the band structure calculations we demonstrate that previously reported [Nat. Materials {\bf 3}, 48 (2004)] experimental crystal and magnetic structures for NaMn${}_7$O${}_{12}$ are inconsistent with each other. The optimization of the crystal lattice allows us to predict a new crystal structure for the low temperature phase, which is qualitatively different from the one presented before. The AFM-CE type of the magnetic order stabilizes the structure with the elongated, not compressed Mn${}_B^{3+}$O${}_6$ octahedra, striking NaMn${}_7$O${}_{12}$ out of the list of the anomalous Jahn-Teller systems. The orbital correlations were shown to exist even in the cubic phase, while the charge order appears only in the low temperature distorted phase.

5 pages

References in corpus (3)

• Electronic structure and magnetic properties of pyroxenes (Li,Na)TM(Si,Ge)2O6: novel low-dimensional magnets with 90 bonds
• Relationship between orbital structure and lattice distortions: CE phase of manganites, revisited
• Theoretical prediction of Jahn-Teller distortions and orbital ordering in Cs2CuCl2Br2

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• Magnetism and charge ordering in high- and low-temperature phases of Nb2O2F3
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