Half-metallic ferromagnetism in C-doped zinc-blende ZnO: A first-principles study

doi:10.1088/1674-1056/22/4/047507

中国物理B ›› 2013, Vol. 22 ›› Issue (4): 47507-047507.doi: 10.1088/1674-1056/22/4/047507

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Half-metallic ferromagnetism in C-doped zinc-blende ZnO: A first-principles study

但旭^{a b}, 姚凯伦^{a b}, 高国营^a, 马国强^{a b}

a School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China;
b School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074, China

收稿日期:2012-11-15 修回日期:2012-12-28 出版日期:2013-03-01 发布日期:2013-03-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grants Nos. 11004066 and 11074081) and the Research Foundation for the Doctoral Program of Higher Education of China (Grant Nos. 20100142120080 and 20090142110063).

Half-metallic ferromagnetism in C-doped zinc-blende ZnO: A first-principles study

Dan Xu (但旭)^{a b}, Yao Kai-Lun (姚凯伦)^{a b}, Gao Guo-Ying (高国营)^a, Ma Guo-Qiang (马国强)^{a b}

a School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China;
b School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074, China

Received:2012-11-15 Revised:2012-12-28 Online:2013-03-01 Published:2013-03-01
Contact: Yao Kai-Lun E-mail:klyao@mail.hust.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grants Nos. 11004066 and 11074081) and the Research Foundation for the Doctoral Program of Higher Education of China (Grant Nos. 20100142120080 and 20090142110063).

摘要/Abstract

摘要： We perform a first-principles study of electronic structure and magnetism of C-doped zinc-blende ZnO using the full-potential linearized augmented plane wave method. Results show that C-doped zinc-blende ZnO exhibits half-metallic ferromagnetism with a stable ferromagnetic ground state. The calculated magnetic moment of the 32-atom supercell containing one C dopant is 2.00 μ _B, and the C dopant contributes most. The calculated low formation energy suggests that C-doped zinc-blende ZnO is energetically stable. The hole-mediated double exchange mechanism can be used to explain the ferromagnetism in C-doped zinc-blende ZnO.

关键词: half-metallic ferromagnetism, first-principles, electronic structure

Abstract: We perform a first-principles study of electronic structure and magnetism of C-doped zinc-blende ZnO using the full-potential linearized augmented plane wave method. Results show that C-doped zinc-blende ZnO exhibits half-metallic ferromagnetism with a stable ferromagnetic ground state. The calculated magnetic moment of the 32-atom supercell containing one C dopant is 2.00 μ _B, and the C dopant contributes most. The calculated low formation energy suggests that C-doped zinc-blende ZnO is energetically stable. The hole-mediated double exchange mechanism can be used to explain the ferromagnetism in C-doped zinc-blende ZnO.

Key words: half-metallic ferromagnetism, first-principles, electronic structure

中图分类号: (Magnetic semiconductors)

75.50.Pp

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.-b (Electron density of states and band structure of crystalline solids)

但旭, 姚凯伦, 高国营, 马国强. Half-metallic ferromagnetism in C-doped zinc-blende ZnO: A first-principles study[J]. 中国物理B, 2013, 22(4): 47507-047507.

Dan Xu (但旭), Yao Kai-Lun (姚凯伦), Gao Guo-Ying (高国营), Ma Guo-Qiang (马国强). Half-metallic ferromagnetism in C-doped zinc-blende ZnO: A first-principles study[J]. Chin. Phys. B, 2013, 22(4): 47507-047507.

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Half-metallic ferromagnetism in C-doped zinc-blende ZnO: A first-principles study

Half-metallic ferromagnetism in C-doped zinc-blende ZnO: A first-principles study

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