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Chin. Phys. B, 2010, Vol. 19(3): 037103    DOI: 10.1088/1674-1056/19/3/037103
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

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
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.
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).

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

[1] van Leuken H and de Groot R A 1995 Phys. Rev. Lett. 74 1171
[2] Zhao Y H and Liu B G 2008 Chin. Phys. B 17 3417
[3] Zhang L J and Cai J W 2007 Acta Phys. Sin. 56 7266 (in Chinese)
[4] Liu X C, Lu Z H, Lin Y B, Wang J F, Lu Z L, Lü L Y, Zhang FM and Du Y W 2009 Chin. Phys. B 18 778
[5] Cibert J, Bobo J F and Luders U 2005 Comp. Rend. Phys. 6 977
[6] Xie W H and Liu B G 2004 J. Appl. Phys. 96 3559
[7] Ge X F and Zhang Y M 2009 J. Magn. Magn. Mater. 321 198
[8] Asano Y, Tanaka Y and Golubov A A 2007 Phys. Rev. Lett. 98 07002
[9] Wan X G, Kohno M and Hu X 2005 Phys. Rev. Lett. 95 146602
[10] Wang Y H A, Gupta A, Chshiev M and Butler W H 2008 Appl. Phys.Lett. 92 062507
[11] Ferhat M, Zaoui A and Ahuja R 2009 Appl. Phys. Lett. 94 142502
[12] Xie W H, Liu B G and Pettifor D G 2003 Phys. Rev. B 68 134407
[13] Zhang M, Brück E, de Boer F R and Wu G H 2005 J. Appl.Phys. 97 10C306
[14] Wu R Q, Peng G W, Liu L and Feng Y P 2006 Appl. Phys.Lett. 89 082504
[15] Xu Y N and Ching W Y 1993 Phys. Rev. B 48 4335
[16] Duan C G, Sabiryanov R F, Liu J J and Mei W N 2005 Phys. Rev.Lett. 94 237201
[17] Martin Friá k, Arno Schindlmayr, Matthias Scheffler 2007 NewJ. Phys. 9 5
[18] Srivastava V, Rajagopalan M and Sanyal S P 2008 Eur. Phys.J. B 61 131
[19] Liu J, Chen X M, Liu Y and Dong H N 2008 Sol. Stat. Ion. 179 881
[20] Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G and Dong C J 2008 ActaPhys. Sin. 57 6520 (in Chinese)
[21] Guo J Y, Zheng G, He K H and Chen J Z 2008 Acta Phys. Sin. 57 3740 (in Chinese)
[22] Tang X, Lü H F, Ma C Y, Zhao J J and Zhang Q Y 2008 Acta Phys.Sin. 57 1066 (in Chinese)
[23] Xing H Y, Fan G H, Zhao D G, He M, Zhang Y and Zhou T M 2008 ActaPhys. Sin. 57 6513 (in Chinese)
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