Model supercell local-density calculations of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:math>excitation spectra in NiO

M. R. Norman , A. J. Freeman M. R. Norman , A. J. Freeman
1986 Physical review. B, Condensed matter 117 citations

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 values 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.

Keywords

Excited stateAtomic physicsBremsstrahlungMott insulatorExcitationGround statePhysicsSpectral lineNon-blocking I/OSpectroscopyMaterials scienceCondensed matter physicsElectronQuantum mechanicsChemistry

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Publication Info

Year
1986
Type
article
Volume
33
Issue
12
Pages
8896-8898
Citations
117
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M. R. Norman, A. J. Freeman (1986). Model supercell local-density calculations of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:math>excitation spectra in NiO. Physical review. B, Condensed matter , 33 (12) , 8896-8898. https://doi.org/10.1103/physrevb.33.8896

Identifiers

DOI
10.1103/physrevb.33.8896