Vacancies in SiGe: Jahn-Teller distortion and spin effects

J. Lento, M. Pesola, J.-L. Mozos, Risto Nieminen

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The electronic structure of a vacancy in silicon-germanium is studied using ab initio total-energy minimization methods. The calculations are based on density-functional theory in the local-spin-density approximation. We report ionic relaxations, defect formation energies and ionization levels of Si and Ge vacancies in a zinc blende model structure (SiGe). The Ge vacancy in SiGe is characterized by symmetry-lowering Jahn–Teller (JT) distortions and a negative-effective-U effect, in those respects resembling the vacancy in elemental silicon. For Si vacancy, the exchange-coupling energy is found to overcome the JT energy, and symmetric high-spin ground states are predicted.
Original languageEnglish
Pages (from-to)232-234
JournalApplied Physics Letters
Issue number2
Publication statusPublished - 2000
MoE publication typeA1 Journal article-refereed


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