Interplay between orbital ordering and lattice distortions in LaMnO3, YVO3, and YTiO3
T. Mizokawa, D. I. Khomskii, G. A. Sawatzky
TL;DR
This study investigates how orbital ordering interacts with lattice distortions in certain transition-metal oxides, revealing covalency effects that influence the types of distortions and orbital arrangements observed.
Contribution
It demonstrates that covalency between A-site cations and oxygens mediates the interaction between Jahn-Teller and GdFeO3-type distortions, explaining observed orbital orderings.
Findings
Covalency causes interaction between distortions.
Explains the realization of specific Jahn-Teller distortions.
Accounts for orbital ordering in LaMnO3, YVO3, and YTiO3.
Abstract
We have studied the interplay between orbital ordering, Jahn-Teller and GdFeO3-type lattice distortions in perovskite-type transition-metal oxides using model Hartree-Fock calculations. It has been found that the covalency between A-site cations and oxygens causes interaction between the Jahn-Teller and GdFeO3-type distortions. The present calculations explain why the d-type Jahn-Teller distortion and orbital ordering compatible with it are realized in LaMnO3, YVO3 and YTiO3
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