Orbital ordering in LaMnO$_3$: Electron-electron versus electron-lattice interactions

Details Orbital ordering in LaMnO$_3$: Electron-electron versus electron-lattice interactions Orbital ordering in LaMnO$_3$: Electron-electron versus electron-lattice interactions

2005-09-02

arxiv.org/abs/cond-mat/0509075v2

Phys. Rev. Lett. 96, 116405 (2006)

Physics

Condensed Matter

Strongly Correlated Electrons

RevTex 4, 5 pages, 3 figures. Revision for publication

Scientific paper

10.1103/PhysRevLett.96.116405

The relative importance of electron-lattice (e-l) and electron-electron (e-e) interactions in ordering orbitals in LaMnO$_3$ is systematically examined within the LDA+$U$ approximation of density functional theory. A realistic effective Hamiltonian is derived from novel Wannier functions analysis of the electronic structure. Surprisingly, e-l interaction ($\simeq 0.9$ eV) alone is found insufficient to stabilize the orbital ordered state. On the other hand, e-e interaction ($\simeq 1.7$ eV) not only induces orbital ordering, but also greatly facilitates the Jahn-Teller distortion via enhanced localization. Further experimental means to quantify the competition between these two mechanisms are proposed.

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