Citation: LIU Jun, ZHANG Bo, CHEN Li, CHEN Pei-Da, DONG Hui-Ning, ZHENG Rui-Lun. First-Principles Investigation of Magnetic Properties of Several Wurtzite Half-Metallic Ferromagnets[J]. Acta Physico-Chimica Sinica, ;2011, 27(09): 2101-2106. doi: 10.3866/PKU.WHXB20110724 shu

First-Principles Investigation of Magnetic Properties of Several Wurtzite Half-Metallic Ferromagnets

1.
1. College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China;
2. College of Communications and Information Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China;
3. School of Physical Science and Technology, Southwest University, Chongqing 400715, P. R. China

Received Date: 12 January 2011
Available Online: 30 May 2011
Fund Project: 重庆邮电大学博士启动基金(A2008-63)资助项目 (A2008-63)

By performing first-principles calculations based on the density functional theory we optimized the geometric structures of TmZn₁₅S₁₆ (Tm=V, Cr, Mn) and determined their magnetic properties. TmZn₁₅S₁₆ are typical half-metallic ferromagnets. The supercell magnetic moments of VZn₁₅S₁₆, CrZn₁₅S₁₆, and MnZn₁₅S₁₆ are 3.0099μ_B, 3.9977μ_B, and 5.0092μ_B, respectively, and these arise mainly from the Tm ions. The half-metallicity of CrZn₁₅S₁₆ is more stable than that of VZn₁₅S₁₆ and MnZn₁₅S₁₆. These half-metallic ferromagnets have wide spin gaps. Therefore, high Curie temperatures are possible. The electronic structures of the V, Cr, and Mn ions are e_g²↑t_2g¹↑, e_g²↑t_2g²↑, and e_g²↑t_2g³↑, respectively.
- Half-metallicity,
- Magnetic property,
- Supercell magnetic moment,
- Curie temperature,
- Electronic structure
1. [1]
  (1) de Groot, R. A.; Mueller, F. M.; van Engen, P. G.; Buschow, K. H. J. Phys. Rev. Lett. 1983, 50, 2024.
2. [2]
  (2) van Leuken, H.; de Groot, R. A. Phys. Rev. Lett. 1995, 74, 171.
3. [3]
  (3) Xie,W. H.; Xu, Y. Q.; Liu, B. G.; Pettifor, D. G. Phys. Rev. Lett. 2003, 91, 037204.
4. [4]
  (4) Xie,W. H.; Liu, B. G. J. Appl. Phys. 2004, 96, 3559.
5. [5]
  (5) Oeiras, R. Y.; Araújo-Moreira, F. M.; Da Silva, E. Z. Phys. Rev. B 2009, 80, 073405.
6. [6]
  (6) Kunihiro, H.; Masahiko, I.; Touru, Y.; Hiroaki, U.; Jun-Ichi, Y.; Hirotada, G.; Takehiko, Y.; Hirohiko, S.; Yutaka, U. Phys. Rev. Lett. 2009, 103, 146403.
7. [7]
  (7) Baibich, M. N.; Broto, J. M.; Fert, A.; van Nguyen, D. F.; Petroff, F.; Etienne, P.; Creuzet, G.; Friederich, A.; Chazelas, J. Phys. Rev. Lett. 1988, 61, 2472.
8. [8]
  (8) Mathieu, R.; Akahoshi, D.; Asamitsu, A.; Tomioka, Y.; Tokura, Y. Phys. Rev. Lett. 2004, 93, 227202.
9. [9]
  (9) Aziz, A.;Wessely, O. P.; Ali, M.; Edwards, D. M.; Marrows, C. H.; Hickey, B. J.; Blamire, M. G. Phys. Rev. Lett. 2009, 103, 237203.
10. [10]
  (10) Miao, G. X.; Müller, M. T.; Jagadeesh, S. M. Phys. Rev. Lett. 2009, 102, 076601.
11. [11]
  (11) Shi, L. J.; Liu, B. G. Phys. Rev. B 2007, 76, 115201.
12. [12]
  (12) Cibert, J.; Bobo, J. F.; Luder, S. U. Comp. Rend . Phys. 2005, 6, 977.
13. [13]
  (13) Liu, J.; Chen, L.; Dong, H. N.; Zheng, R. L. Appl. Phys. Lett. 2009, 95, 132502.
14. [14]
  (14) Asano, Y.; Tanaka, Y.; lubov, A. A. Phys. Rev. Lett. 2007, 98, 07002.
15. [15]
  (15) Wan, X. G.; Kohno, M.; Hu, X. Phys. Rev. Lett. 2005, 95, 146602.
16. [16]
  (16) Wang, Y. H. A.; Gupta, A.; Chshiev, M.; Butler,W. H. Appl. Phys. Lett. 2008, 92, 062507
17. [17]
  (17) Liu, J.; Chen, X. M.; Liu, Y.; Dong, H. N. Solid State Ionics 2008, 179, 881.
18. [18]
  (18) Maslyuk, V. V.; Bagrets, A. Phys. Rev. Lett. 2006, 97, 09720.
19. [19]
  (19) Kisi, E. H.; Elcombe, M. M. Acta Cryst . C 1989, 45, 1867.
20. [20]
  (20) Xie,W. H.; Liu, B. G.; Pettifor, D. G. Phys. Rev. B 2003, 68, 134407.
21. [21]
  (21) Zhang, M.; Brück, E.; de Boer, F. R.;Wu, G. H. J. Appl. Phys. 2005, 97, 10C306.
22. [22]
  (22) Kullerud, G. Norsk Geologisk Tidsskrift. 1953, 32, 61.
23. [23]
  (23) Yang, K. S.;Wu, R. Q.; Shen, L.; Feng, Y. P.; Dai, Y.; Huang, B. B. Phys. Rev. B 2010, 81, 125211.
24. [24]
  (24) Martin, F.; Arno, S.; Matthias, S. New J. Phys. 2007, 9, 5.
25. [25]
  (25) Srivastava, V.; Raja palan, M.; Sanyal, S. P. Eur. Phys. J. B 2008, 61, 131.
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沈阳化工大学材料科学与工程学院沈阳 110142