Many-electron states of the N2 and N3 color centers in diamond: A first- principles and many-body study

Mohsen Babamoradi, Sussan Asgari, Ahmad Ranjbar, Rodion V. Belosludov, Seiji Yunoki

研究成果: Article査読

1 被引用数 (Scopus)

抄録

A new model is applied to calculate the many-body properties of the neutral N3 color center in diamond. This model is based on the first-principles density functional theory (DFT) and cluster method, which is combined with the generalized Hubbard model. In contrast to the previous models for N3 centers, our model does not require the configuration interaction (CI) and molecular orbital (MO) techniques. The N3 defect in diamond is simulated with an empty site next to three substitutional nitrogen atoms in the center of a hydrogen-terminated diamond cluster. The method is shown to be highly accurate for describing the symmetries and spin properties of the ground state and the first dipole-allowed excited state for the N3 center. We obtain the transition energy as 412 nm for the first dipole-allowed transition, which is in good agreement with the corresponding experimental value as 415 nm. We assigned the dipole-allowed transition between the first and second excited states as the N2 optical peak, and evaluated the N2 optical peak to be 463 nm, which is close to the experimental value as 478 nm.

本文言語English
ページ(範囲)17-21
ページ数5
ジャーナルPhysica B: Condensed Matter
505
DOI
出版ステータスPublished - 2017 1月 15

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学
  • 電子工学および電気工学

フィンガープリント

「Many-electron states of the N2 and N3 color centers in diamond: A first- principles and many-body study」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル