Site preference of cation vacancies in Mn-doped Ga2O3 with defective spinel structure

被引：18

作者：

Hayashi, Hiroyuki ^{[1
]}

Huang, Rong ^{[2
,3
]}

Oba, Fumiyasu ^{[1
]}

Hirayama, Tsukasa ^{[2
]}

Tanaka, Isao ^{[1
,2
]}

机构：

[1] Kyoto Univ, Dept Mat Sci & Engn, Kyoto 6068501, Japan

[2] Japan Fine Ceram Ctr, Nanostruct Res Lab, Nagoya, Aichi 4568587, Japan

[3] E China Normal Univ, Minist Educ, Key Lab Polar Mat & Devices, Shanghai 200062, Peoples R China

来源：

APPLIED PHYSICS LETTERS | 2012年 / 101卷 / 24期

基金：

中国国家自然科学基金; 日本学术振兴会;

关键词：

GAMMA-FE2O3;

D O I：

10.1063/1.4770363

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

A strong site preference of intrinsic cation vacancies in Mn-doped Ga2O3 with a defective spinel structure is revealed using a combination of high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and first-principles calculations. The intensity profile analysis of HAADF-STEM images clearly indicates that the cation vacancies prefer the octahedral sites. Systematic first-principles calculations for 698 atomic configurations suggest that the Mn ions and cation vacancies are energetically favorable at the tetrahedral and octahedral sites, respectively. The site preference of the cation vacancies is found to correlate with the electrostatic energy. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4770363]

引用

页数：4

共 26 条

[1] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].