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Electronic structure of V2O3: Wannier orbitals from LDA-$N$MTO calculations

Materials Science 2009-07-17 v1 Strongly Correlated Electrons

Abstract

Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the t2gt_{2g} manifold of bands in V2O3 in the paramagnetic phase. The real space representation of the one-electron Hamiltonian in the constructed Wannier function basis shows that, contrary to the popular belief, the in-plane hopping interactions are as important as the vertical pair hopping. Following the language of Di Matteo {\it et.al.} [Phys. Rev. B 65, 054413 (2002)], this implies, the problem of V2O3 falls in the atomic regime rather than in the molecular regime. We have also repeated our construction procedure in the low temperature monoclinic phase, for which the changes in hopping interactions are found not to be dramatic.

Keywords

Cite

@article{arxiv.0907.2841,
  title  = {Electronic structure of V2O3: Wannier orbitals from LDA-$N$MTO calculations},
  author = {T. Saha-Dasgupta and O. K. Andersen and J. Nuss and A. I. Poteryaev and A. Georges and A. I. Lichtenstein},
  journal= {arXiv preprint arXiv:0907.2841},
  year   = {2009}
}

Comments

22 pages, 15 figures, 6 Tables