Interplay between orbital ordering and lattice distortions in LaMnO3, YVO3, and YTiO3
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In this article, the interplay between orbital ordering, Jahn-Teller and GdFeO-type lattice distortions in perovskite-type transition-metal oxides using model Hartree-Fock calculations was studied.Abstract:
We have studied the interplay between orbital ordering, Jahn-Teller and ${\mathrm{GdFeO}}_{3}$-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 ${\mathrm{GdFeO}}_{3}$-type distortions. The present calculations explain why the d-type Jahn-Teller distortion and orbital ordering compatible with it are realized in ${\mathrm{LaMnO}}_{3},$ ${\mathrm{YVO}}_{3},$ and ${\mathrm{YTiO}}_{3}.$read more
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References
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Electronic structure and properties of solids
TL;DR: In this paper, some of the challenges facing scientists in the area of the electronic structure and properties of solids are reviewed, and the importance of going beyond the raw output of the calculation and understanding where the result originates is stressed.