Transition metal materials: a first principles approach to the electronic structure of the insulating phase

NM Harrison, VR Saunders, R Dovesi, William Carlysle Mackrodt

Research output: Other contribution

17 Citations (Scopus)

Abstract

Recent progress in the application of first principles theory to the electronic structure of transition metal materials is reviewed with particular emphasis on the use of the exact exchange interaction. The success of this approach is exemplified by calculations on a range of materials: simple monoxides, chromium cyanides and perovskite structure copper fluorides. The reliability of computed properties is established for lattice structures, spin-couplings, spin-lattice interactions, orbital ordering effects and the changes in the ground state induced by hole doping.

Original languageEnglish
Volume356
Publication statusPublished - 15 Jan 1998

Keywords

  • transition metal oxides
  • Hartree-Fock approximation
  • nickel oxide
  • magnetism
  • superexchange interactions
  • electronic structure
  • HARTREE-FOCK CALCULATIONS
  • MOLECULAR-BASED MAGNETS
  • LI-DOPED NIO
  • AB-INITIO
  • LIXNI1-XO
  • OXIDES
  • BEHAVIOR
  • HOLES
  • CAO
  • MNO

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