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

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

2009-07-16

arxiv.org/abs/0907.2841v1

Physics

Condensed Matter

Materials Science

22 pages, 15 figures, 6 Tables

Scientific paper

Using muffin-tin orbital (MTO) based NMTO-downfolding procedure within the framework of local density approximation, we construct the Wannier orbitals for the $t_{2g}$ 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.

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