Vacancies in SiGe: Jahn–Teller distortion and spin effects
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© 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the authors and the American Institute of Physics. The following article appeared in Applied Physics Letters, Volume 77, Issue 2 and may be found at http://scitation.aip.org/content/aip/journal/apl/77/2/10.1063/1.126934.
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2000
Major/Subject
Mcode
Degree programme
Language
en
Pages
232-234
Series
Applied Physics Letters, Volume 77, Issue 2
Abstract
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 Gevacancies in a zinc blende model structure (SiGe). The Gevacancy 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.Description
Keywords
silicon-germanium, electronic structure
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Citation
Lento, J. & Pesola, M. & Mozos, J.-L. & Nieminen, Risto M. 2000. Vacancies in SiGe: Jahn–Teller distortion and spin effects. Applied Physics Letters. Volume 77, Issue 2. 232-234. ISSN 0003-6951 (printed). DOI: 10.1063/1.126934.