Ab Initio Study for Site Symmetry of Phosphorus-Doped Diamond
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概要
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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.
- 2007-01-15
著者
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Orita Nozomi
National Institute Of Advanced Industrial Science And Technology (aist)
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Katayama-yoshida Hiroshi
The Institute Of Scientific And Industrial Research (isir) Osaka University
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Nishimatsu Takeshi
Institute For Materials Research (imr) Tohoku University
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Katayama-Yoshida Hiroshi
The Institute of Scientific and Industrial Research (ISIR), Osaka University, Ibaraki, Osaka 567-0047, Japan
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