CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations |
Liu Jun(刘俊)a)†, Chen Li(陈立)a), Liu Yu(刘宇)a), Dong Hui-Ning(董会宁)a), and Zheng Rui-Lun(郑瑞伦)b) |
a Institute of Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China; b College of Physics, Southwest University, Chongqing 400715, China |
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Abstract The geometrical structures of Cd0.75TM0.25Se (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. Cd0.75TM0.25Se (TM = Ti and V) are found to have high spin-polarization near 100% at the Fermi level. Cd0.75TM0.25Se (TM = Cr and Mn) are half-metallic ferromagnets whose spin-polarization at the Fermi level is absolutely +100%. The supercell magnetic moments of Cd0.75Cr0.25Se and Cd0.75Mn0.25Se are 4.00 and 5.00 μB, which arise mainly from Cr-ions and Mn-ions, respectively. The half-metallicity of Cd0.75Cr0.25Se is more stable than that of Cd0.75Mn0.25Se. The electronic structures of Cr-ions and Mn-ions are Cr eg2↑ t2g2↑ and Mn eg2↑ t2g3↑, respectively.
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Received: 13 July 2009
Revised: 16 September 2009
Accepted manuscript online:
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PACS:
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75.30.Cr
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(Saturation moments and magnetic susceptibilities)
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71.20.Nr
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(Semiconductor compounds)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.45.Gm
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(Exchange, correlation, dielectric and magnetic response functions, plasmons)
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61.66.Fn
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(Inorganic compounds)
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75.50.Dd
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(Nonmetallic ferromagnetic materials)
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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). |
Cite this article:
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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