Electronic Structure of B-doped Diamond : A First-principles Study

• Oguchi, Tamio

Abstract

Electronic structure of B-doped diamond is studied based on first-principles calculations with supercell models for substitutional and interstitial doping at 1.5.3.1 at.% B concentrations. Substitutional doping induces holes around the valence-band maximum in a rigid-band fashion. The nearest neighbor C site to B shows a large energy shift of 1s core state, which may explain reasonably experimental features in recent photoemission and x-ray absorption spectra. Doping at interstitial Td site is found to be unstable compared with that at the substitutional site.

Journal

• Science and Technology of Advanced Materials

  Science and Technology of Advanced Materials 7 (SUPPL. 1), 67-70, 2006

  Elsevier

Keywords

• diamond
• boron doping
• first-principles calculation
• superconductivity
• XAS

Details

• CRID: 1050296265987694592
• NII Article ID: 120000878128
• NII Book ID: AA11561821
• Web Site: http://ir.lib.hiroshima-u.ac.jp/00017128
• Text Lang: en
• Article Type: journal article
• Data Source:
  • IRDB
  • CiNii Articles