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Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^{1}$ perovskites

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arxiv cond-mat/0309102 v3 pith:BSPX3JP4 submitted 2003-09-04 cond-mat.str-el

E. Pavarini , S. Biermann , A. Poteryaev , A. I. Lichtenstein , A. Georges , O.K. Andersen This is my paper · ORCID
classification cond-mat.str-el
keywords fluctuationsorbitalorthorhombictransitionagreementcationcorrelationcorrelations
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abstract

Using $t_{2g}$ Wannier-functions, a low-energy Hamiltonian is derived for orthorhombic $3d^{1}$ transition-metal oxides. Electronic correlations are treated with a new implementation of dynamical mean-field theory for non-cubic systems. Good agreement with photoemission data is obtained. The interplay of correlation effects and cation covalency (GdFeO$_{3}$-type distortions) is found to suppress orbital fluctuations in LaTiO$_{3},$ and even more in YTiO$_{3}$, and to favor the transition to the insulating state.

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