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

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dc.creatorSakuma, R.
dc.creatorMiyake, T.
dc.creatorAryasetiawan, F.
dc.date2008-04-07
dc.date.accessioned2026-07-07T09:56:44Z
dc.date.available2026-07-07T09:56:44Z
dc.descriptionWe 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.
dc.description9 figures
dc.identifierhttps://arxiv.org/abs/0804.0990
dc.identifierhttp://arxiv.org/abs/0804.0990
dc.identifierPhys. Rev. B 78, 075106 (2008)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/167084
dc.subjectStrongly Correlated Electrons
dc.titleFirst-Principles Study of Correlation Effects in VO2: Peierls vs. Mott-Hubbard
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