We demonstrate that the Hubbard correlation among Ni 3d electrons is able to reproduce the insulating character of NiO, the correct value of the gap, the orbital character of the valence band edge, and the presence of satellite structures. We have determined the quasiparticle spectra starting from the complex single particle band structure of NiO and including the on-site Hubbard repulsion according to a recently developed three-body scattering theory which allows us to treat highly correlated and highly hybridized systems. The calculated quasiparticle band structure is in excellent agreement with photoemission data.
Quasi-particle band structure of NiO: The Mott-Hubbard picture regained / Manghi, Franca; CALANDRA BUONAURA, Carlo; Ossicini, Stefano. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - STAMPA. - 73:(1994), pp. 3129-3132.
Quasi-particle band structure of NiO: The Mott-Hubbard picture regained
MANGHI, Franca;CALANDRA BUONAURA, Carlo;OSSICINI, Stefano
1994
Abstract
We demonstrate that the Hubbard correlation among Ni 3d electrons is able to reproduce the insulating character of NiO, the correct value of the gap, the orbital character of the valence band edge, and the presence of satellite structures. We have determined the quasiparticle spectra starting from the complex single particle band structure of NiO and including the on-site Hubbard repulsion according to a recently developed three-body scattering theory which allows us to treat highly correlated and highly hybridized systems. The calculated quasiparticle band structure is in excellent agreement with photoemission data.
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