First-principle study of Mn adsorption on ZnO (10$(1)over-bar-$0) surfaces: Structural and magnetic properties

被引：9

作者：

Wang, Qianjin

Wang, Jinbin ^{[1
]}

Zhong, Xiangli ^{[1
]}

Tan, Qiuhong

Zhou, Yichun

机构：

[1] Xiangtan Univ, Minist Educ, Key Lab Low Dimens Mat & Applicat Technol, Xiangtan 411105, Hunan, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2012年 / 54卷

基金：

中国国家自然科学基金;

关键词：

First-principles; Adsorption; Coverage; Magnetic properties; TEMPERATURE FERROMAGNETISM; ROOM-TEMPERATURE; THIN-FILMS; BULK;

D O I：

10.1016/j.commatsci.2011.09.038

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principle calculations based on density-functional theory have been implemented to study the structural and magnetic properties of Mn adsorption on ZnO (10 $(1) over bar $0) surfaces. It is found that Mn adatoms prefer to reside at the bridge position of the broken Zn-O dimer, which induces a little charge to transfer from the O atom to the Mn and Zn atoms. At 0.5 ML coverage, our calculated results show that the ground magnetic ordering is antiferromagnetic and the antiferromagnetic coupling diminishes rapidly when the two Mn ions depart from each other. At 1 ML coverage, the system shows robust antiferromagnetism because Mn clusters were formed. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：105 / 108

页数：4

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