First-Principles Study of Correlation Effects in VO2: Peierls vs. Mott-Hubbard

Details First-Principles Study of Correlation Effects in VO2: Peierls vs. Mott-Hubbard First-Principles Study of Correlation Effects in VO2: Peierls vs. Mott-Hubbard

2008-04-07

arxiv.org/abs/0804.0990v1

Phys. Rev. B 78, 075106 (2008)

Physics

Condensed Matter

Strongly Correlated Electrons

9 figures

Scientific paper

We present a study of VO2 in the rutile and monoclinic (M1) phases by means of all-electron full-potential LMTO GW calculation. Full frequency dependence and the off-diagonal matrix elements of the self-energy are taken into account. As a result of dynamical correlation, a satellite structure is found above the $t_{2g}$ quasiparticle peak but not below, in both the rutile and monoclinic phases. For the monoclinic structure, the insulating state is not obtained within the usual 1-shot GW calculation. We perform a simplified "self-consistent" GW scheme by adding a uniform shift to the conduction band levels and recalculating the quasiparticle wavefunctions accordingly. An insulating solution with a gap of approximately 0.6 eV is obtained, in agreement with experiments.

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