The nature of valence band holes in pure and Fe-doped NiO: an ab initio Hartree-Fock study

William Carlysle Mackrodt

Research output: Other contribution

18 Citations (Scopus)

Abstract

First principles periodic Hartree-Fock calculations of the first ionised state of Fe0.125Ni0.875 are reported from which the Mulliken populations, charge and spin distributions and atom projected densities of valence band states provide direct evidence of Fe(3d) holes in complete agreement with recent conductivity measurements on materials with approximately the same composition. This is in marked contrast to the self-trapped hole in NiO also reported here, and the bound hole in Li-doped NiO where both experiment and a recently reported calculation find holes of predominantly O(2p) character.

Original languageEnglish
Volume101
Publication statusPublished - Feb 1997

Keywords

  • materials properties
  • quantum mechanics
  • spectroscopy, X-ray
  • TRANSITION-METAL OXIDES
  • DENSITY-FUNCTIONAL FORMALISM
  • ELECTRONIC-STRUCTURE
  • NICKEL COMPOUNDS
  • PHOTOEMISSION
  • SPECTROSCOPY
  • ABSORPTION
  • LIXNI1-XO
  • BEHAVIOR
  • CRYSTALS

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