Band structure of NiO revisited

Details Band structure of NiO revisited Band structure of NiO revisited

2009-10-23

arxiv.org/abs/0910.4485v1

Physics

Condensed Matter

Materials Science

4 pages, 1 figure

Scientific paper

The band structure of a strongly correlated semiconductor as NiO has been the object of much debate [PRL 103, 036404 (2009); PRL 102, 226401 (2009)]. Most authors, using computational techniques well beyond the simple density functional theory and the approximations GGA or LDA, claim that the band gap is about 4.0 eV and that the conduction band is of Ni-3d nature. Thus they seem to forget the results of electron energy-loss spectroscopy and inelastic x-ray scattering, both able to determine electronic transitions of only about 1.0 eV to an optically forbidden Ni-3d band. Further, a simple atomic calculation of the Ni++ spin flip energy demonstrates that a Ni-3d band at 4.0 eV is impossible. To set the issue straight, we calculated NiO with the very successful technique of PRB 78, 125116 (2008). It turns out that a band at 4.0 eV is optically accessible and made of excited atomic states, not Ni-3d. Aside from that, we also found a narrow Ni-3d band at about 1.0 eV. To confirm our procedures once again, we also calculated MnO and obtained the standard results of the good calculations as those cited above, and of experiment.

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