Electronic Structure of Aluminum Oxide with Oxygen Vacancies

M. A. Korotin, E. Z. Kurmaev

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

Abstract: Results of numerical calculations of the electronic structure of nonstoichiometric aluminum oxide with a concentration of oxygen vacancies of 6% have been presented. The calculations have been performed within the scope of the density-functional theory of the coherent-potential approximation with a disordered location of vacancies. It has been established that the presence of oxygen vacancies leads to the appearance of a peak in the density of states inside the energy gap and additional electronic states at the bottom of the conduction band, which gives a decrease in the energy gap to 2 eV. The simulation of the aluminum oxide of composition Al2[O0.98]3 with vacancies in the oxygen sublattice and oxygen atoms in interstices leads to a semiconducting character of the energy spectrum with a band gap of ~1 eV, which is formed between the p states of the impurity interstitial oxygen atoms and the s states of the vacancies.

Original languageEnglish
Pages (from-to)707-712
Number of pages6
JournalPhysics of Metals and Metallography
Volume119
Issue number8
DOIs
Publication statusPublished - 1 Aug 2018
Externally publishedYes

Keywords

  • aluminum oxide
  • electronic structure
  • method of coherent potential

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