Citation: ZHAO Zhong-Xia, Ren REN, REN Yi-Jing, ZHOU Zhi-Li. Theoretical Study of the Magnetic and Electric Properties of Transition Elements Doped Fe₃O₄(001) Surface[J]. Chinese Journal of Inorganic Chemistry, ;2017, 33(6): 923-931. doi: 10.11862/CJIC.2017.091 shu

Theoretical Study of the Magnetic and Electric Properties of Transition Elements Doped Fe₃O₄(001) Surface

School of Science, Xi'an Jiaotong University, Xi'an 710049, China

Corresponding author: Ren REN, renr01@163.com; renrray@163.com
Received Date: 9 March 2016
Revised Date: 21 March 2017

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The electronic structures and magnetic properties of Fe₃O₄, Fe₃O₄(001) surface and transition elements -doped (001) surfaces were calculated based on the density functional theories. The results show that the half-metallicity of Fe₃O₄ is from Fe-ions on B-sites, and magnetic moment is from spin polarization of 3d-orbits.For the Fe₃O₄(001) surface, the A-layer termination is more stabilized with half-metal character. Fe-ions on A-sites of A-layer termination are substituted by doped V-ions, Cr-ions, Mn-ions, Co-ions, Cu-ions and Zn-ions so that the new surface structures are designed. All of them have half-metal character, and the Mn-doped surface is the most stabilized with greater magnetic moment.
- Fe₃O₄,
- density functional theory,
- electronic structures,
- magnetic property,
- surface energy
1. [1]
  Degroot R A, Mueller F M, Vanengen P G, et al. Phys. Rev. Lett., 1983, 50(25):2024-2027 doi: 10.1103/PhysRevLett.50.2024
2. [2]
  Watts S M, Wirth S, von Molnar S, et al. Phys. Rev. B, 2000, 61(14):9621-9628 doi: 10.1103/PhysRevB.61.9621
3. [3]
  Park J H, Vescovo E, Kim H J, et al. Nature, 1998, 392(6678):794-796 doi: 10.1038/33883
4. [4]
  REN Shang-Kun, ZHANG Feng-Ming, DU You-Wei. Prog. Phys., 2005, 24:381-397 doi: 10.3969/j.issn.1004-2903.2005.02.022
5. [5]
  Coey J, Viret M, von Molnar S. Adv. Phys., 1999, 48(2):167-293 doi: 10.1080/000187399243455
6. [6]
  Pickett W E, Moodera J. Phys. Today, 2001, 54(6):83 doi: 10.1063/1.2405646
7. [7]
  LIU Jun(刘俊). Thesis for the Doctorate of Chongqing University(重庆大学博士论文). 2008.
8. [8]
  Pentcheva R, Wendler F, Meyerheim H L, et al. Phys. Rev. Lett., 2005, 94(12):126101 doi: 10.1103/PhysRevLett.94.126101
9. [9]
  Cheng C. Phys. Rev. B, 2005, 71(5):52401 doi: 10.1103/PhysRevB.71.052401
10. [10]
  Szotek Z, Temmerman W M, Svane A, et al. Phys. Rev. B, 2003, 68(5):054415 doi: 10.1103/PhysRevB.68.054415
11. [11]
  Szotek Z, Temmerman W M, Svane A, et al. J. Phys.:Condens. Matter, 2004, 16(48):S5587 doi: 10.1088/0953-8984/16/48/015
12. [12]
  Spiridis N, Barbasz J, Lodziana Z, et al. Phys. Rev. B, 2006, 74(15):155423 doi: 10.1103/PhysRevB.74.155423
13. [13]
  Spiridis N, Handke B, Slezak T, et al. J. Phys. Chem. B, 2004, 108(38):14356-14361 doi: 10.1021/jp049935i
14. [14]
  Mariotto G, Murphy S, Shvets I V. Phys. Rev. B, 2002, 66(24):245426 doi: 10.1103/PhysRevB.66.245426
15. [15]
  Yu X, Huo C, Li Y, et al. Surf. Sci, 2012, 606(9):872-879
16. [16]
  WANG Hong-Ming, ZHENG Rui, LI Gui-Rong, et al. Chinese J. Inorg. Chem., 2015, 31(11):2143-2151
17. [17]
  Segall M D, Lindan P, Probert M J, et al. J. Phys.:Condens. Matter, 2002, 14(11):2717-2744 doi: 10.1088/0953-8984/14/11/301
18. [18]
  WU Guo-Hao, ZHENG Shu-Kai, LÜ Xiao. Chinese J. Inorg. Chem., 2013, 29(1):9-14
19. [19]
  Monkhorst H J, Pack J D. Phys. Rev. B, 1976, 13(12):5188-5192 doi: 10.1103/PhysRevB.13.5188
20. [20]
  Vanderbilt D. Phys. Rev. B, 1990, 41(11):7892-7895 doi: 10.1103/PhysRevB.41.7892
21. [21]
  Kresse G, Hafner J. J. Phys.:Condens. Matter, 1994, 6(40):8245-8257 doi: 10.1088/0953-8984/6/40/015
22. [22]
  Weinert M, Wimmer E, Freeman A J. Phys. Rev. B, 1982, 26(8):4571-4578 doi: 10.1103/PhysRevB.26.4571
23. [23]
  Dudarev S L, Botton G A, Savrasov S Y, et al. Phys. Rev. B, 1998, 57(3):1505-1509 doi: 10.1103/PhysRevB.57.1505
24. [24]
  Steynberg P J, van den Berg J A, van Rensburg W J. J. Phys.:Condens. Matter, 2008, 20(6):64238 doi: 10.1088/0953-8984/20/6/064238
25. [25]
  Jordan K, Cazacu A, Manai G, et al. Phys. Rev. B, 2006, 74(8):85416 doi: 10.1103/PhysRevB.74.085416
26. [26]
  Mulakaluri N, Pentcheva R, Scheffler M. J. Phys. Chem. C, 2010, 114(25):11148-11156 doi: 10.1021/jp100344n
27. [27]
  Mulakaluri N, Pentcheva R, Wieland M, et al. Phys. Rev. B, 2009, 103(17):176102
28. [28]
  Tarrach G, Burgler D, Schaub T, et al. Surf. Sci., 1993, 285(1):1-14
29. [29]
  Chambers S A, Thevuthasan S, Joyce S A. Surf. Sci., 2000, 450(1):273-279
30. [30]
  Wiesendanger R, Shvets I, Burgler D, et al. Science, 1992, 255(5044):583-586 doi: 10.1126/science.255.5044.583
31. [31]
  Ceballos S F, Mariotto G, Jordan K, et al. Surf. Sci., 2004, 548(1):106-116
32. [32]
  Voogt F, Fujii T, Smulders P. Phys. Rev. B, 1999, 60(15):11193 doi: 10.1103/PhysRevB.60.11193
33. [33]
  Zhou Z L, Wang Y L, Wu Jonathan Q M, et al. IEEE Trans. Inf. Forensic. Secur., 2017, 12(1):48-63 doi: 10.1109/TIFS.2016.2601065
34. [34]
  Xia Z H, Wang X H, Zhang L G, et al. IEEE Trans. Inf. Forensic. Secur., 2016, 11(11):2594-2608 doi: 10.1109/TIFS.2016.2590944
35. [35]
  Ren R, Ren Y J, Li X. J. Alloys Comp., 2016, 662:290-295 doi: 10.1016/j.jallcom.2015.08.103
36. [36]
  Ren R, Ren Y J, Li X. Prog. Nat. Sci.:Mater. Int., 2016, 26(2):173-176 doi: 10.1016/j.pnsc.2016.03.005
37. [37]
  Ren R, Ren Y J, Wang W R, et al. Sci. Adv. Mater., 2015, 6(6):1255-1261
38. [38]
  Ren R, Li X, Wang W R, et al. J. Appl. Phys., 2013, 114(13):133705 doi: 10.1063/1.4823777
39. [39]
  Ren R, Wang W R, Li X, et al. Phys. Scr., 2014, 89(3):035601 doi: 10.1088/0031-8949/89/03/035601
40. [40]
  Ren R, Ren Y J, Li X, et al. Optoelectron. Adv. Mater. Rapid Commun., 2015, 9(11/12):1453-1457
41. [41]
  REN Ren, XU Jin, REN Da-Nan. Acta Phys. Sin., 2010, 59(11):8155-8159 doi: 10.7498/aps.59.8155
42. [42]
  REN Ren, XU Jin, ZHU Shi-Hua. Acta Phys. Sin., 2006, 55(2):555-563 doi: 10.7498/aps.55.555
43. [43]
  Ren R, Ren Y J, Wu Z, et al. Optoelectron. Adv. Mater. Rapid Commun., 2015, 9(7/8):956-960
44. [44]
  Zhao Z X, Ren R, Li X, et al. J. Nanosci. Nanotechnol., 2017, 17(3):1957-1962 doi: 10.1166/jnn.2017.13010
45. [45]
  Xia Z H, Wang X H, Sun X M, et al. IEEE Trans. Parallel Distrib. Syst., 2016, 27(2):340-352 doi: 10.1109/TPDS.2015.2401003
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Theoretical Study of the Magnetic and Electric Properties of Transition Elements Doped Fe3O4(001) Surface

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通讯作者: 陈斌, bchen63@163.com

Theoretical Study of the Magnetic and Electric Properties of Transition Elements Doped Fe₃O₄(001) Surface