First-principles determined charge and orbital interactions in Fe$_3$O$_4$

Details First-principles determined charge and orbital interactions in Fe$_3$O$_4$ First-principles determined charge and orbital interactions in Fe$_3$O$_4$

2010-05-15

arxiv.org/abs/1005.2691v1

Physical Review B 81, 205113 (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

15 pages, 4 figures

Scientific paper

10.1103/PhysRevB.81.205113

The interactions between charge and orbitally ordered $d$-electrons are important in many transition metal oxides. We propose an effective energy model for such interactions, parameterized with DFT+U calculations, so that energy contributions of both electronic and lattice origin can be simultaneously accounted for. The model is applied to the low-temperature phase of magnetite, for which we propose a new ground state structure. The effective interactions on the B-lattice of Fe$_3$O$_4$ can be interpreted in terms of electrostatics and short-range Kugel-Khomskii exchange coupling. The frustration between optimal charge and orbital orderings leads to a complex energy landscape whereby the supercell for the charge ordering, orbital ordering and ionic displacements can all be different.

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