A hybrid Hartree-Fock density functional theory study of LixNi1-xO

W C Mackrodt, D S Middlemiss

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Hybrid spin unrestricted Hartree-Fock density functional theory (UHF-DFT) calculations of LixNi1-xO indicate that within the range of exact exchange for which the electronic structures of the associated point defects, Li'(Ni), h(.) and (Li'(Ni)-h(.))(x) are insulating, Li'(Ni) is a largely inert defect with negligible effect on the electronic, magnetic and excitonic properties of the NiO host lattice. Over this range of exact exchange the free hole, h(.), is essentially d(8)L in nature, or O- in chemical terms, with strong spatial and spin polaronic character. The differences in the electronic properties of the free, h(.), and bound, (Li'(Ni)-h(.))(x), hole, notably the d(8)L-d(9) gap, are minimal so that their separate identification would seem to be unlikely.

Original languageEnglish
Number of pages15
JournalJournal of Physics: Condensed Matter
Volume16
DOIs
Publication statusPublished - 14 Jul 2004

Keywords

  • ELECTRONIC POPULATION ANALYSIS
  • MOLECULAR WAVE FUNCTIONS
  • TRANSITION-METAL OXIDES
  • LI-DOPED NIO
  • BAND THEORY
  • AB-INITIO
  • EXCHANGE
  • ENERGY
  • HOLES
  • COO

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