Energetics of NP and NB complexes in silicon

V. G. Zavodinsky, A. V. Visikovski, I. A. Kuyanov

Research output: Contribution to journalArticle

Abstract

Using ab initio (Hartree-Fock and local density approximation) and semiempirical (Austin Model 1) calculations, we studied the energetics and electronic structures of NB and NP complexes. We found that these complexes are electrically inactive. The formation energies are 1.6 eV for the NB coupling and 2.4 eV for the NP pairing. The N-P and N-B interatomic equilibrium distances are about 3.5 Å for both complexes.

Original languageEnglish
Pages (from-to)505-508
Number of pages4
JournalComputational Materials Science
Volume21
Issue number4
DOIs
Publication statusPublished - Jan 1 2001
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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