The defect energy associated with oxygen-atom interstitials in magnesium oxide has been calculated using the Hartree-Fock (HF) Linear Combination of Atomic Orbitals (LCAO) method and the supercell (or large unit cell LUC) model. A neutral oxygen-atom interstitial was added at volume centred (v), face-centered (f), or edge-centered (e) position. The largest supercell used contained 32 lattice atoms, previous studies using the CNDO method having demonstrated the satisfactory convergence of defect energy, charge-distribution, and defect levels in the band gap, for supercells of this size. In all three defect positions (v, f, e) the most stable defect configuration is the symmetrical O- - O- 'dumbbell' formed by the displacement of one of the nearest-neighbour lattice ions, and accompanied by redistribution of charge such that the two O atoms in the dumbbell each have a charge close to -1e. The most stable defect position is the f dumbbell.

Язык оригиналаанглийский
Страницы (с-по)357-360
Число страниц4
ЖурналMaterials Science Forum
Том239-241
СостояниеОпубликовано - 1997
СобытиеProceedings of the 1996 13th International Conference on Defects in Insulating Materials, ICDIM 96 - Winston-Salem, NC, USA
Продолжительность: 15 июл 199619 июл 1996

    Предметные области Scopus

  • Материаловедение (все)
  • Физика конденсатов
  • Сопротивление материалов
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