Ab initio study for site symmetry of phosphorus-doped diamond

Nozomi Orita; Takeshi Nishimatsu; Hiroshi Katayama-Yoshida

doi:10.1143/JJAP.46.315

Ab initio study for site symmetry of phosphorus-doped diamond

Nozomi Orita, Takeshi Nishimatsu, Hiroshi Katayama-Yoshida

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

Previously, we performed local density approximation (LDA) based ab initio calculations for phosphorus-doped diamond and identified that the site symmetry of phosphorus is C_3v [Jpn. J. Appl. Phys. 41 (2002) 1952]. Recently, however, Isoya et al. reported that the site symmetry is D_2d, 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 D_2d symmetry at the phosphorus site in diamond.

Original language	English
Pages (from-to)	315-317
Number of pages	3
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	46
Issue number	1
DOIs	https://doi.org/10.1143/JJAP.46.315
Publication status	Published - 2007 Jan 10
Externally published	Yes

Keywords

Diamond
Impurity
Phosphorus
Supercell
Symmetry

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

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10.1143/JJAP.46.315

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AU - Orita, Nozomi

AU - Nishimatsu, Takeshi

AU - Katayama-Yoshida, Hiroshi

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Y1 - 2007/1/10

N2 - 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.

AB - 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.

KW - Diamond

KW - Impurity

KW - Phosphorus

KW - Supercell

KW - Symmetry

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Ab initio study for site symmetry of phosphorus-doped diamond

Abstract

Keywords

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