Electronic structures of transition metal dioxides studied by the spin-polarized self-consistent-charge extended Hückel tight-binding method

Michihide Kitamura*, Kanryu Inoue, Haydn Chen

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Band theory based on the spin-polarized self-consistent-charge extended Hückel tight-binding (SP-SCC-XHTB) method, which includes all the relativistic effects and the spin-polarized self-consistent-field (SP-SCF) atomic-structure calculation based on the Hartree-Fock-Slater method, has been applied to the electronic-structure calculations of tetragonal rutile-type MO 2 S, such as nonmagnetic (n) TiO 2 , VO 2 , NbO 2 , TaO 2 , CrO 2 , MnO 2 , ferromagnetic (f) CrO 2 and antiferromagnetic (af) MnO 2 . It is shown that the calculations are consistent with the experimental observations for all systems except the case of MnO 2 . It is demonstrated that the semiconductive nature of MnO 2 can be explained by adding an assumption that three electrons in the Mn t 2g orbital are localized in the crystal into the SP-SCC-XHTB band-structure calculation.

Original languageEnglish
Pages (from-to)1-6
Number of pages6
JournalMaterials Chemistry and Physics
Volume56
Issue number1
DOIs
StatePublished - 30 Sep 1998

Keywords

  • Band theory
  • Electronic structure
  • Hückel tight-binding method
  • Oxides
  • Transition metals

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