Citation: FAN Yu-Qin, HE A-Ling. Half-Metallic Properties of Mn-AlN and Cr-AlN Based on First-Principles[J]. Acta Physico-Chimica Sinica, ;2010, 26(10): 2801-2806. doi: 10.3866/PKU.WHXB20101021 shu

Half-Metallic Properties of Mn-AlN and Cr-AlN Based on First-Principles

FAN Yu-Qin ^1, ,
HE A-Ling ²

1.
1. College of Mathematics and Physics, Chongqing University of Science and Technology, Chongqing 401331, P. R. China;
2. College of Physics, Chongqing University, Chongqing 400044, P. R. China

Received Date: 15 April 2010
Available Online: 27 September 2010
Fund Project: 重庆市自然科学基金(CSTC2007BB4137) 资助项目 (CSTC2007BB4137)

The band structures, density of states (DOS), and magnetic properties of wurtzite Mn-AlN and Cr-AlN were studied using density functional theory (DFT) with the generalized gradient approximation (GGA) for the exchange-correlation potential. The results indicate that the half-metallic gap of Mn-AlN and Cr-AlN decreases as the Mn/Cr doping concentration increases. This probably results froman increase in the interaction between Mn and Mn or Cr and Cr atoms and a decrease in the hybridization of Mn/Cr 3d and N 2p states with increasing the Mn/Cr doping concentration, which results in a smaller spin-exchange splitting so the half-metallic gap is reduced. Additionally, with the same doping concentration, the half-metallic gap of Mn-AlN is larger than that of Cr-AlN. This is due to the lower Mn 3d states compared to the Cr 3d states and the hybridization of Mn 3d and N 2p states being stronger in Mn-AlN, which leads to a larger spin-exchange splitting so the conduction band minimum of the down spin bands moves far away fromthe Fermi level and the half-metallic gap of Mn-AlN becomes larger.
- AlN,
- Transition metal doping,
- Half-metal,
- Band structure,
- State density
1. [1]
  
  1. Prinz, G. A. Science, 1998, 282: 1660
2. [2]
  2. Young, W. S.; Marvin, L. C.; Steven, G. L. Nature, 2006, 444: 347
3. [3]
  3. Liu, J.; Liu, Y.; Chen, X. M.; Dong, H. N. Acta Phys. -Chim. Sin., 2009, 25(1): 107 [刘俊, 刘宇,陈希明,董会宁.物理化学学报, 2009, 25(1): 107]
4. [4]
  4. Zhao, Y. H.; Zhao, G. P.; Liu, Y.; Liu, B. G. Phys. Rev. B, 2009, 80: 224417
5. [5]
  5. Rahman, G. Phys. Rev. B, 2010, 81: 134410
6. [6]
  6. Liu, H. X.;Wu, S. Y.; Singh, R. K.; Gu, L.; Smith, D. J.; Newman, N.; Dilley, N. R.; Montes, L.; Simmonds, M. B. Appl. Phys. Lett., 2004, 85: 4076
7. [7]
  7. Shi, L. J.; Liu, B. G. Phys. Rev. B, 2007, 76: 115201
8. [8]
  8. Lin, Q. B.; Li, R. Q.; Zeng, Y. Z.; Zhu, Z. Z. Acta. Phys. Sin., 2006, 55(2): 873 [林秋宝, 李仁全,曾永志,朱梓忠. 物理学报, 2006, 55(2): 873]
9. [9]
  9. Wang, Q.; Kandalam, A. K.; Sun, Q.; Jena, P. Phys. Rev. B, 2006, 73: 115411
10. [10]
  10. Litvinov, V. I.; Dugaev, V. K. Phys. Rev. Lett., 2001, 86: 5593
11. [11]
  11. Shi, L. J.; Zhu, L. F.; Zhao, Y. H.; Liu, B. G. Phys. Rev. B, 2008, 78: 195206
12. [12]
  12. Frazier, R.; Thaler, G.; Overberg, M.; Gila, B.; Abernathy, C. R.; Pearton, S. J. Appl. Phys. Lett., 2003, 83: 1758
13. [13]
  13. Li, S. J.; Ishihara, M.; Yumoto, H.; Aizawa, T.; Shimotomai, M. Thin Solid Films, 1998, 316: 100
14. [14]
  14. Hohenberg, P. C.; Kohn, W. Phys. Rev. B, 1964, 136: 864
15. [15]
  15. Kohn, W.; Sham, L. J. Phys. Rev. A, 1965, 140: 1133
16. [16]
  16. Kresse, G.; Joubert, D. Phys. Rev. B, 1999, 59: 1758
17. [17]
  17. Yu, L.; Zheng, G.; He, K. H.; Zeng, Z. L.; Chen, Q. L.;Wang, Q. B. Acta Phys. -Chim. Sin., 2010, 26(3): 763 [喻力,郑广, 何开华,曾中良,陈琦丽, 王清波.物理化学学报, 2010, 26(3): 763]
18. [18]
  18. Chen, Q. L.; Tang, C. Q. Acta Phys. -Chim. Sin., 2009, 25(5): 915 [陈琦丽,唐超群. 物理化学学报, 2009, 25(5): 915]
19. [19]
  19. Chen, K.; Fan, G. H.; Zhang, Y.; Ding, S. F. Acta Phys. -Chim. Sin., 2008, 24(1): 61 [陈琨, 范广涵,章勇,丁少锋.物理化学学报, 2008, 24(1): 61]
20. [20]
  20. Niu, X. L.; Deng, Y. F.; Li, X. Acta Phys. Sin., 2009, 58(10): 7317 [牛雪莲,邓玉福,李雪. 物理学报, 2009, 58(10): 7317]
21. [21]
  21. Ji, Z. H.; Zeng, X. H.; Cen, J. P.; Tan, M. Q. Acta Phys. Sin., 2010, 59(2): 1219 [季正华, 曾祥华, 岑洁萍,谭明秋.物理学报, 2010, 59(2): 1219]
22. [22]
  22. Pulay, P. Chem. Phys. Lett., 1983, 73: 393
23. [23]
  23. Shang, G.; Peacock, P. W. Appl. Phys. Lett., 2004, 84: 106
24. [24]
  24. Liu, B. G. Physics, 2003, 12: 780 [刘邦贵. 物理, 2003, 12: 780]
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