title: Electronic structure of boron-doped diamond with B-H complex and B pair.
abstract: 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 C2vor C3vsymmetry and the nearest-neighbor B pair is used to interpret recent experimental results such as B 1sx-ray photoemission spectroscopy,11B nuclear quadruple resonance and B K-edge x-ray absorption spectroscopy, which cannot be explained solely by the isolated substitutional boron.
authors.affiliation: 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.
authors.forename: Tamio
authors.initials: T
authors.lastname: Oguchi
keywords: B–H complex; boron pair; diamond; superconductivity