Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations

doi:10.1088/1674-1056/19/3/037103

Abstract The geometrical structures of Cd_0.75TM_0.25Se (TM = Ti, V, Cr and Mn) are optimized, and then their electric and magnetic properties are investigated by performing first-principles calculations within the generalized gradient approximation for the exchange--correlation function based on density functional theory. Cd_0.75TM_0.25Se (TM = Ti and V) are found to have high spin-polarization near 100% at the Fermi level. Cd_0.75TM_0.25Se (TM = Cr and Mn) are half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely +100%. The supercell magnetic moments of Cd_0.75Cr_0.25Se and Cd_0.75Mn_0.25Se are 4.00 and 5.00 μ_B, which arise mainly from Cr-ions and Mn-ions, respectively. The half-metallicity of Cd_0.75Cr_0.25Se is more stable than that of Cd_0.75Mn_0.25Se. The electronic structures of Cr-ions and Mn-ions are Cr e_g²↑ t_2g²↑ and Mn e_g²↑ t_2g³↑, respectively.

Keywords: half-metallicity electric and magnetic properties supercell magnetic moments

Received: 13 July 2009
Revised: 16 September 2009
Accepted manuscript online:

PACS:	75.30.Cr	(Saturation moments and magnetic susceptibilities)
	71.20.Nr	(Semiconductor compounds)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.45.Gm	(Exchange, correlation, dielectric and magnetic response functions, plasmons)
	61.66.Fn	(Inorganic compounds)
	75.50.Dd	(Nonmetallic ferromagnetic materials)

Fund: Project supported by Chongqing Natural Science Foundation (Grant Nos. CSTC2007BB4391, CSTC2007BB2448, CSTC2007BB4385 and CSTC2008BB4083) and Chongqing Science and Technology Foundation (Grant Nos. kj060515 and kj080518).

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Liu Jun(刘俊), Chen Li(陈立), Liu Yu(刘宇), Dong Hui-Ning(董会宁), and Zheng Rui-Lun(郑瑞伦) Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations 2010 Chin. Phys. B 19 037103

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Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations

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