Indium and phosphorus vacancies and antisites in InP

A. P. Seitsonen*, R. Virkkunen, M. J. Puska, R. M. Nieminen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

62 Citations (Scopus)
102 Downloads (Pure)


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.

Original languageEnglish
Pages (from-to)5253-5262
Number of pages10
JournalPhysical Review B
Issue number8
Publication statusPublished - 15 Feb 1994
MoE publication typeA1 Journal article-refereed


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