DOI

Single neutral and positively charged oxygen vacancies (F and F + centers) in α-Al2O3 are investigated using the supercell model (SCM) at the Hartree-Fock (HF) and density functional theory (DFT) level and the cyclic cluster model (CCM) implemented in the semiempirical MSINDO method. Results of supercell and cyclic cluster calculations for the cohesive energy of the perfect Al2O3 crystal are compared with the experimental value for the heat of atomization. The defect formation energy of the unrelaxed F center is calculated with the SCM. The CCM is used to calculate the defect formation energy of the F and the F+ centers. Relaxation effects for the nearest neighbors (NN) and the next-nearest neighbors (NNN) of the F and F+ centers are investigated. The obtained values are compared to other theoretical literature data.

Original languageEnglish
Pages (from-to)1032-1040
Number of pages9
JournalPhysica Status Solidi (B) Basic Research
Volume241
Issue number5
DOIs
StatePublished - Apr 2004

    Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

ID: 84354251