Stabilization Mechanism of Vacancies in Group-III Nitrides: Exchange Splitting and Electron Transfer

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概要

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• We report first-principles calculations on mono-, di-, and tri-vacancies in group-III nitrides with clarifying two distinctive mechanisms in stabilization of the vacancy: Spin polarization due to exchange splitting of nitrogen-dangling bond states and electron transfer caused by breathing relaxation of cations. We also find that the significance of the two mechanisms strongly depends on the charge state of the vacancy and thus the Fermi-level position in the gap at which the charge state changes (the thermodynamic charge-state level) cannot be determined from single-electron levels at a certain charge state.

• Physical Society of Japanの論文
• 2010-08-15

著者

• Gohda Yoshihiro

  Department Of Materials Engineering The University Of Tokyo

• Oshiyama Atsushi

  Department Of Applied Physics The University Of Tokyo

• Atsushi Oshiyama

  Department of Applied Physics, The University of Tokyo, Bunkyo, Tokyo 113-8656, Japan

• Yoshihiro Gohda

  Department of Physics, The University of Tokyo, Bunkyo, Tokyo 113-0033, Japan

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