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LDA+DMFT computation of the electronic spectrum of NiO | | X. Ren
; I. Leonov
; G. Keller
; M. Kollar
; I. Nekrasov
; D. Vollhardt
; | | Date: |
12 Jun 2006 | | Subject: | Strongly Correlated Electrons | | Abstract: | The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by LDA+DMFT(QMC). To this end the noninteracting Hamiltonian obtained within the local density approximation (LDA) is expressed in Wannier functions basis, with only the five anti-bonding bands with mainly Ni 3d character taken into account. Complementing it by local Coulomb interactions one arrives at a material-specific many-body Hamiltonian which is solved by dynamical-mean field theory (DMFT) together with quantum Monte-Carlo (QMC) simulations. The large insulating gap in NiO is found to be a result of the strong electronic correlations in the paramagnetic state. Although the energy gap calculated in this way is of Mott-Hubbard rather than charge-transfer type, the shape of the electronic spectrum in the vicinity of the gap region is in good agreement with the experimental x-ray-photoemission and bremsstrahlung-isochromat-spectroscopy results of Sawatzky and Allen. The value of the local magnetic moment computed in the paramagnetic phase (PM) agrees well with that measured in the antiferromagnetic (AFM) phase. Our results for the electronic spectrum and the local magnetic moment in the PM phase are in accord with the experimental finding that AFM long-range order has no significant influence on the electronic structure of NiO. | | Source: | arXiv, cond-mat/0606285 | | Services: | Forum | Review | PDF | Favorites | |
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