Indium and phosphorus vacancies and antisites in InP
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© 1994 American Physical Society (APS). This is the accepted version of the following article: Seitsonen, A. P. & Virkkunen, R. & Puska, M. J. & Nieminen, Risto M. 1994. Indium and phosphorus vacancies and antisites in InP. Physical Review B. Volume 49, Issue 8. 5253-5262. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.49.5253, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.49.5253.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
1994
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Mcode
Degree programme
Language
en
Pages
5253-5262
Series
Physical Review B, Volume 49, Issue 8
Abstract
We present an extensive study of the structure and energetics of monovacancies and antisites in InP. Using a first-principles approach, the different charge states of indium and phosphorus vacancies and antisites are examined. The lattice distortions around the defects are derived fully self-consistently with respect to both electronic and ionic degrees of freedom. Jahn-Teller relaxations, defect-induced one-electron energy levels, and ionization potentials in the band gap are discussed. From the formation energies we predict the favored vacancies and antisites under different stoichiometry conditions.Description
Keywords
InP, monovacancies, antisites
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Citation
Seitsonen, A. P. & Virkkunen, R. & Puska, M. J. & Nieminen, Risto M. 1994. Indium and phosphorus vacancies and antisites in InP. Physical Review B. Volume 49, Issue 8. 5253-5262. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.49.5253.