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

Abstract

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.

Authors:
;
Publication Date:
Research Org.:
Materials Science and Technology Division, Argonne National Laboratory, Argonne, Illinois 60439
OSTI Identifier:
5820713
DOE Contract Number:  
W-31-109-ENG-38
Resource Type:
Journal Article
Journal Name:
Phys. Rev. B: Condens. Matter; (United States)
Additional Journal Information:
Journal Volume: 33:12
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; NICKEL OXIDES; ELECTRON COLLISIONS; ELECTRONIC STRUCTURE; PHOTOELECTRIC EMISSION; BAND THEORY; CHALCOGENIDES; COLLISIONS; ELECTRON EMISSION; EMISSION; NICKEL COMPOUNDS; OXIDES; OXYGEN COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; 360204* - Ceramics, Cermets, & Refractories- Physical Properties

Citation Formats

Norman, M R, and Freeman, A J. Model supercell local-density calculations of the 3d excitation spectra in NiO. United States: N. p., 1986. Web. doi:10.1103/PhysRevB.33.8896.
Norman, M R, & Freeman, A J. Model supercell local-density calculations of the 3d excitation spectra in NiO. United States. https://doi.org/10.1103/PhysRevB.33.8896
Norman, M R, and Freeman, A J. 1986. "Model supercell local-density calculations of the 3d excitation spectra in NiO". United States. https://doi.org/10.1103/PhysRevB.33.8896.
@article{osti_5820713,
title = {Model supercell local-density calculations of the 3d excitation spectra in NiO},
author = {Norman, M R and Freeman, A J},
abstractNote = {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.},
doi = {10.1103/PhysRevB.33.8896},
url = {https://www.osti.gov/biblio/5820713}, journal = {Phys. Rev. B: Condens. Matter; (United States)},
number = ,
volume = 33:12,
place = {United States},
year = {Sun Jun 15 00:00:00 EDT 1986},
month = {Sun Jun 15 00:00:00 EDT 1986}
}