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

Abstract

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.

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