Origin of Jahn-Teller distortion and orbital-order in LaMnO3

Details Origin of Jahn-Teller distortion and orbital-order in LaMnO3 Origin of Jahn-Teller distortion and orbital-order in LaMnO3

2009-04-29

arxiv.org/abs/0904.4603v2

Phys. Rev. Lett. 104, 086402 (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 figures; published version (minor changes)

Scientific paper

0.1103/PhysRevLett.104.086402

The origin of the cooperative Jahn-Teller distortion and orbital-order in LaMnO3 is central to the physics of the manganites. The question is complicated by the simultaneous presence of tetragonal and GdFeO3-type distortions and the strong Hund's rule coupling between e_g and t_2g electrons. To clarify the situation we calculate the transition temperature for the Kugel-Khomskii superexchange mechanism by using the local density approximation+dynamical mean-field method, and disentangle the effects of super-exchange from those of lattice distortions. We find that super-exchange alone would yield T_KK=650 K. The tetragonal and GdFeO3-type distortions, however, reduce T_KK to 550 K. Thus electron-phonon coupling is essential to explain the persistence of local Jahn-Teller distortions to at least 1150 K and to reproduce the occupied orbital deduced from neutron scattering.

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