Electronic structure and magnetic properties of (Mn, N)-codoped ZnO

作     者：王前进 王金斌 钟向丽 谭秋红 刘应开 Wang Qian-Jin;Wang Jin-Bin;Zhong Xiang-Li;Tan Qiu-Hong;Liu Ying-Kai;College of Physics and Electronic Information, Yunnan Normal University;Faculty of Materials, Optoelectronics and Physics, Xiangtan University

作者机构：College of Physics and Electronic Information Yunnan Normal University Faculty of Materials Optoelectronics and Physics Xiangtan University 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2014年第23卷第12期

页      面：128-132页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.11304273,10764005,11164034,11072208,and 11032010) the Yunnan Provincial Natural Science Foundation,China(Grant No.2010DC053) the Scientific Research Foundation for Ph.D.Student of Yunnan Normal University 

主　　题：first-principles calculations ferromagnetism hybridization 

摘      要：The electronic structures and magnetic properties of（Mn, N）-codoped Zn O are investigated by using the firstprinciples calculations. In the ferromagnetic state, as N substitutes for the intermediate O atom of the nearest neighboring Mn ions, about 0.5 electron per Mn^2＋ion transfers to the N^2-ion, which leads to the high-state Mn ions（close to ＋2.5）and trivalent N3-ions. In an antiferromagnetic state, one electron transfers to the N2-ion from the downspin Mn2＋ion,while no electron transfer occurs for the upspin Mn^2＋ion. The（Mn, N）-codoped Zn O system shows ferromagnetism,which is attributed to the hybridization between Mn 3d and N 2p orbitals.