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

被引：14

作者：

Gohda, Yoshihiro ^{[1
,2
,3
]}

Oshiyama, Atsushi ^{[2
,3
]}

机构：

[1] Univ Tokyo, Dept Phys, Bunkyo Ku, Tokyo 1130033, Japan

[2] Univ Tokyo, Dept Appl Phys, Bunkyo Ku, Tokyo 1138656, Japan

[3] CREST JST, Chiyoda Ku, Tokyo 1020075, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2010年 / 79卷 / 08期

关键词：

first-principles calculations; vacancy; spin polarization; group-III nitrides; GENERALIZED GRADIENT APPROXIMATION; AUGMENTED-WAVE METHOD;

D O I：

10.1143/JPSJ.79.083705

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：4