Electronic defect structure in TiO and MnO

P. K. Khowash*, Donald E Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

The electronic structure, charge distribution, magnetic moment, and binding energies are studied in transition-metal monoxides using the discrete variational method in the embedded scheme within the local density formalism. Defect structures such as 1:0, 2:1, 4:1, and 7:2 (vacancy:interstitial ratio) were evaluated with respect to the ideal structure. Ti loses its moment in the 4:1 structure as the 3d electrons are depopulated in the process of redistribution. Mn shows the highest magnetic moment as in the atomic case but varies over a range of 2.23-4.96 μB depending upon the defect structure. Our calculations predict greater stability for the 2:1 defect structure in TiO and MnO. The interstitial metal ion tends to be in a trivalent state in accord with experiments.

Original languageEnglish (US)
Pages (from-to)4815-4817
Number of pages3
JournalJournal of Applied Physics
Volume65
Issue number12
DOIs
StatePublished - Dec 1 1989

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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