Oguchi Tamio
Department of Quantum Matter, ADSM, Hiroshima University, Kagamiyama, Higashihiroshima 739-8530, Japan and Institute for Advanced Materials Research, Hiroshima University, Kagamiyama, Higashihiroshima 739-8530, Japan.
Sci Technol Adv Mater. 2009 Jan 28;9(4):044211. doi: 10.1088/1468-6996/9/4/044211. eCollection 2008 Dec.
The electronic structure of boron-hydrogen complex and boron pair in diamond are studied by first-principles density-functional calculations with supercell models. The electronic structure calculated for the B-H complexes with C or C symmetry and the nearest-neighbor B pair is used to interpret recent experimental results such as B 1 x-ray photoemission spectroscopy, B nuclear quadruple resonance and B K-edge x-ray absorption spectroscopy, which cannot be explained solely by the isolated substitutional boron.
采用超胞模型，通过第一性原理密度泛函计算研究了金刚石中硼 - 氢络合物和硼对的电子结构。计算得到的具有C或C对称性的B - H络合物以及最近邻硼对的电子结构，用于解释诸如B 1 X射线光电子能谱、B核四极共振和B K边X射线吸收光谱等近期实验结果，这些结果不能仅用孤立的替代硼来解释。
