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.

arXiv comment5 pages

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