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Correlation energies in distorted 3d-t 2g perovskite oxides

  • Low-Temperature Solid-State Physics
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Abstract

Using an effective low-energy Hamiltonian derived from the first-principles electronic structure calculations for the narrow t 2g bands of YTiO3, LaTiO3, YVO3, and LaVO3, we evaluate the contributions of the correlation energy E c to the stability of different magnetic structures that can be realized in these distorted perovskite oxides. We consider two approximations for E c that are based on regular perturbation theory expansion around a nondegenerate Hartree-Fock ground state. One is the second order of perturbation theory, which allows comparing the effects of local and nonlocal correlations. The other is the local t-matrix approach, which allows treating some higher-order contributions to E c . The correlation effects systematically improve the agreement with the experimental data and additionally stabilize the experimentally observed G- and C-type antifer-romagnetic (AFM) structures in YVO3 and LaVO3, although the absolute magnitude of the stabilization energy is sensitive to the level of approximations and is somewhat smaller in the t-matrix method. The nonlocal correlations additionally stabilize the ferromagnetic ground state in YTiO3 and the C-type AFM ground state in LaVO3. Among two inequivalent transition-metal sites in the monoclinic structure, the local correlations are stronger at the sites with the least distorted environment. Limitations of the regular perturbation-theory expansion for LaTiO3 are also discussed.

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Authors and Affiliations

  1. Computational Materials Science Center (CMSC), National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047, Japan

    I. V. Solovyev

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  1. I. V. Solovyev
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Solovyev, I.V. Correlation energies in distorted 3d-t 2g perovskite oxides. J. Exp. Theor. Phys. 105, 46–54 (2007). https://doi.org/10.1134/S1063776107070114

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  • DOI: https://doi.org/10.1134/S1063776107070114

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