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

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

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.

Keywords: half-metallic ferromagnetism first-principles electronic structure

Received: 15 November 2012
Revised: 28 December 2012
Accepted manuscript online:

PACS:	75.50.Pp	(Magnetic semiconductors)
	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)

Fund: 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).

Corresponding Authors: Yao Kai-Lun
E-mail: klyao@mail.hust.edu.cn

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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 2013 Chin. Phys. B 22 047507

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

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