Electronic structure of alumina doped by light elements

Korotin, E. Z. Kurmaev

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

The results of calculations of electronic structure and magnetic properties of α-Al2O3 doped by light elements (B, C and N) are presented. All calculations were performed within the density functional theory in the coherent potential approximation. Several possibilities of the 6 at. % impurities distribution were considered: nitrogen, carbon and boron impurities (marked as X in the general case) in oxygen sublattice – Al2[O0.98X0.02]3, in interstitials – Al2O3X0.06, both in oxygen sites and interstitials – Al2[O0.99X0.01]3X0.03. For each case, the calculations were performed for nonmagnetic as well as magnetic states of the impurity atoms. It is found that both for substitutional and interstitial impurities all sp-element impurities induce spin-polarized states around the Fermi level and reduce the band gap in Al2O3.

Original languageEnglish
Pages (from-to)48-54
Number of pages7
JournalComputational Condensed Matter
Volume15
DOIs
Publication statusPublished - Jun 2018
Externally publishedYes

Keywords

  • Alumina
  • Coherent potential approximation
  • Electronic structure
  • Light elements impurities
  • Magnetic moments

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