Model supercell local-density calculations of theexcitation spectra in NiO
- 15 June 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 33 (12), 8896-8898
- https://doi.org/10.1103/physrevb.33.8896
Abstract
The local-density supercell impurity approach is used to calculate the excitation spectra due to the emission and absorption of a electron in the Mott insulator NiO. Good agreement is found with both photoemission (PES) and inverse photoemission [bremsstrahlung isochromat spectroscopy (BIS)] data. In particular, a BIS excitation gap of 4.1 eV is found compared to 4.3 eV experimentally. The predicted values for the screened Coulomb interaction is 7.9 eV. These results indicate that there is no conflict between the band picture of Terakura et al. for the ground-state properties of NiO and the excited-state properties derived from PES and BIS by Sawatzky and Allen and by McKay and Henrich.
Keywords
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