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

Abstract

A 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.

To appear in Phys. Rev. B

References in corpus (6)

• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• Muffin Tin Orbitals of Arbitrary Order
• Enhanced Crystal Field Splitting and Orbital Selective Coherence by Strong Correlations in V_2O_3
• Orbital occupation, local spin and exchange interactions in V2O3
• Electronic structure of the MO oxides (M=Mg, Ca, Ti, V) in the GW approximation
• Photoemission study of (V${}_{1-x}$M${}_x$)${}_2$O${}_3$ (M=Cr, Ti)

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