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 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.
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