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Chin. Phys. B, 2010, Vol. 19(3): 037103    DOI: 10.1088/1674-1056/19/3/037103

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

Zheng Rui-Luna, Liu Junb, Chen Lib, Liu Yub, Dong Hui-Ningb
a College of Physics, Southwest University, Chongqing 400715, China; b Institute of Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China
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 eg2t2g2↑ and Mn eg2t2g3↑, respectively.
Keywords:  half-metallicity      electric and magnetic properties      supercell magnetic moments  
Received:  13 July 2009      Revised:  16 September 2009      Published:  15 March 2010
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).

Cite this article: 

Liu Jun, Chen Li, Liu Yu, Dong Hui-Ning, Zheng Rui-Lun Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations 2010 Chin. Phys. B 19 037103

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