Model supercell local-density calculations of the 3d excitation spectra in NiO
Journal Article
·
· Phys. Rev. B: Condens. Matter; (United States)
The local-density supercell impurity approach is used to calculate the excitation spectra due to the emission and absorption of a 3d 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 value for the screened Coulomb interaction U 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.
- Research Organization:
- Materials Science and Technology Division, Argonne National Laboratory, Argonne, Illinois 60439
- DOE Contract Number:
- W-31-109-ENG-38
- OSTI ID:
- 5820713
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Vol. 33:12
- Country of Publication:
- United States
- Language:
- English
Similar Records
Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
Supercell calculation of the bremsstrahlung isochromat spectrum of cerium phosphide
Interpretation of photoemission and bremsstrahlung isochromat spectra of uranium compounds
Journal Article
·
Fri Jan 05 00:00:00 EST 2018
· Physical Review. B
·
OSTI ID:5820713
Supercell calculation of the bremsstrahlung isochromat spectrum of cerium phosphide
Journal Article
·
Wed May 15 00:00:00 EDT 1985
· Phys. Rev. B: Condens. Matter; (United States)
·
OSTI ID:5820713
Interpretation of photoemission and bremsstrahlung isochromat spectra of uranium compounds
Journal Article
·
Sun May 15 00:00:00 EDT 1988
· Phys. Rev. B: Condens. Matter; (United States)
·
OSTI ID:5820713