First-principles study of wurtzite-structure MnO

被引：25

作者：

Gopal, P ^{[1
]}

Spaldin, NA

Waghmare, UV

机构：

[1] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

[2] Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka, India

来源：

PHYSICAL REVIEW B | 2004年 / 70卷 / 20期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1103/PhysRevB.70.205104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present results of a density functional theory study of MnO in the wurtzite structure. Our motivation is provided by recent experiments reporting ferromagnetism in Mn-doped wurtzite-structure ZnO. We find that wurtzite MnO (a) is not strongly energetically disfavored compared with the ground state rocksalt MnO, (b) shows strong magnetostructural coupling, and (c) has a piezoelectric response that is as large as that of ZnO. These predictions augur well for the creation of magnetic piezoelectric semiconductors based on Mn-doped ZnO.

引用

页码：205104 / 1

页数：8

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