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

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

中国物理B ›› 2010, Vol. 19 ›› Issue (3): 37103-037103.doi: 10.1088/1674-1056/19/3/037103

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

郑瑞伦¹, 刘俊², 陈立², 刘宇², 董会宁²

(1)College of Physics, Southwest University, Chongqing 400715, China; (2)Institute of Applied Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, China

收稿日期:2009-07-13 修回日期:2009-09-16 出版日期:2010-03-15 发布日期:2010-03-15
基金资助:
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).

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

Received:2009-07-13 Revised:2009-09-16 Online:2010-03-15 Published:2010-03-15
Supported by:
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).

摘要/Abstract

摘要： 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.

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.

Key words: half-metallicity, electric and magnetic properties, supercell magnetic moments

中图分类号: (Saturation moments and magnetic susceptibilities)

75.30.Cr

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)

刘俊, 陈立, 刘宇, 董会宁, 郑瑞伦. Magnetic and electric properties of transition-metal doped wurtzite CdSe from first-principles calculations[J]. 中国物理B, 2010, 19(3): 37103-037103.

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[J]. Chin. Phys. B, 2010, 19(3): 37103-037103.

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

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

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