Model supercell local-density calculations of the 3d excitation spectra in NiO

Journal Article · Sun Jun 15 04:00:00 EDT 1986 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.33.8896· OSTI ID:5820713

Norman, M R; Freeman, A J

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-31109-ENG-38
• OSTI ID: 5820713
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 33:12; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
BAND THEORY
CHALCOGENIDES
COLLISIONS
ELECTRON COLLISIONS
ELECTRON EMISSION
ELECTRONIC STRUCTURE
EMISSION
NICKEL COMPOUNDS
NICKEL OXIDES
OXIDES
OXYGEN COMPOUNDS
PHOTOELECTRIC EMISSION
TRANSITION ELEMENT COMPOUNDS