GW approximation with LSDA+U method and applications to NiO, MnO, and V$_2$O$_3$

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dc.creatorKobayashi, S.
dc.creatorNohara, Y.
dc.creatorYamamoto, S.
dc.creatorFujiwara, T.
dc.date2008-09-26
dc.date2008-09-27
dc.date.accessioned2026-07-07T10:10:47Z
dc.date.available2026-07-07T10:10:47Z
dc.descriptionA GW approximation (GWA) method named U+GWA is proposed, where we can start GWA with more localized wave functions obtained by the local spin-density approximation (LSDA)+U method. Then GWA and U+GWA are applied to MnO, NiO, and V$_2$O$_3$ in antiferromagnetic phase. The band gaps and energy spectra show an excellent agreement with the experimentally observed results and are discussed in details. The calculated width of d-bands of V$_2$O$_3$ is much narrower than that of the observed one which may be a mixture of t$_{2g}^2$ multiplet and single electron t$_{2g}$ level. GWA or U+GWA does not work also in the paramagnetic phase of V$_2$O$_3$ and the reason for thois is clarified. The method of the unique choice of on-site Coulomb interaction is discussed in details. The criterion for whether we should adopt GWA or U+GWA is discussed and is assessed with the help of the off-diagonal elements of the self-energy.
dc.descriptionTo appear in Phys. Rev. B
dc.identifierhttps://arxiv.org/abs/0809.4568
dc.identifierhttp://arxiv.org/abs/0809.4568
dc.identifierPhys. Rev. B 78, 155112 (2008)
dc.identifierdoi:10.1103/PhysRevB.78.155112
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/171691
dc.subjectStrongly Correlated Electrons
dc.titleGW approximation with LSDA+U method and applications to NiO, MnO, and V$_2$O$_3$
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