Symmetry and Spin of the Decavacancy in Crystalline Si

スポンサーリンク

概要

• 論文の詳細を見る

• We report total-energy electronic-structure calculations based on the density-functional theory which clarify atomic structure, spin configuration and charge of the decavacancy V10 in crystalline Si. We have found that V10 is a negative-$U$ system due to substantial breathing relaxation of the surrounding atoms, which makes charge states ranging from +4 to $-4$ possible. We have also found that V10 exhibits various types of Jahn–Teller symmetry lowering in the atomic structure depending on the charge. Highly spin-polarized states are obtained in several charge states.

• 2010-09-15

著者

• Oshiyama Atsushi

  CREST, Japan Science and Technology Agency, Chiyoda, Tokyo 102-0075, Japan

• Uchida Kazuyuki

  CREST, Japan Science and Technology Agency, Chiyoda, Tokyo 102-0075, Japan

関連論文

• Symmetry and Spin of the Decavacancy in Crystalline Si

スポンサーリンク