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

ISSN号：1674-1056
期刊名称：《中国物理B：英文版》
时间：0
分类：O613.71[理学—无机化学;理学—化学] O614.711[理学—无机化学;理学—化学]
作者机构：[1]College of Physics and Electronic Information, Yunnan Normal University, Kunming 650500, China, [2]Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105, China
相关基金：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

作者：王前进[1], 王金斌[2], 钟向丽[2], 谭秋红[1], 刘应开[1]

关键词：电子结构, 锰离子, 磁性能, ZnO, 离子转移, 共掺, 反铁磁性, 电子转移, first-principles calculations, ferromagnetism, hybridization

中文摘要：

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 Mn2+ion transfers to the N2-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 Mn2+ion. The(Mn, N)-codoped Zn O system shows ferromagnetism,which is attributed to the hybridization between Mn 3d and N 2p orbitals.

英文摘要：

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.