Ab initio study for site symmetry of phosphorus-doped diamond

Nozomi Orita, Takeshi Nishimatsu, Hiroshi Katayama-Yoshida

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9 Citations (Scopus)


Previously, we performed local density approximation (LDA) based ab initio calculations for phosphorus-doped diamond and identified that the site symmetry of phosphorus is C3v [Jpn. J. Appl. Phys. 41 (2002) 1952]. Recently, however, Isoya et al. reported that the site symmetry is D2d, as found in their electron paramagnetic resonance (EPR) experiment [Physica B 376-377 (2006) 358]. We carried out recalculations to explain their result. In our new calculations, we took account of the shape optimization of the supercell and obtained the D2d symmetry at the phosphorus site in diamond.

Original languageEnglish
Pages (from-to)315-317
Number of pages3
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Issue number1
Publication statusPublished - 2007 Jan 10
Externally publishedYes


  • Diamond
  • Impurity
  • Phosphorus
  • Supercell
  • Symmetry

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)


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