Magnetism in two-dimensional BN1-xOx and B 1-xSixN: Polarized itinerant and local electrons

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 10, 2010, Pages

  Liu, Ru Fen ^a   Cheng, Ching ^a  

^a NATIONAL CHENG KUNG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954907728     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.104407     Document Type: Article

References (31)

1. K. S. Novoselov, D. Jiang, F. Schedin, T. J. Booth, V. V. Khotkevich, S. V. Morozov, and A. K. Geim, Proc. Natl. Acad. Sci. U.S.A. 102, 10451 (2005). 10.1073/pnas.0502848102 (Pubitemid 41061574)
2. C. Jin, F. Lin, K. Suenaga, and S. Iijima, Phys. Rev. Lett. 102, 195505 (2009). 10.1103/PhysRevLett.102.195505
3. D. M. Ceperley, Nature (London) 397, 386 (1999). 10.1038/17011
4. B. Tanatar and D. M. Ceperley, Phys. Rev. B 39, 5005 (1989). 10.1103/PhysRevB.39.5005
5. C. Attaccalite, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet, Phys. Rev. Lett. 88, 256601 (2002). 10.1103/PhysRevLett.88.256601
6. N. D. Drummond and R. J. Needs, Phys. Rev. Lett. 102, 126402 (2009). 10.1103/PhysRevLett.102.126402
7. E. P. Wigner, Phys. Rev. 46, 1002 (1934). 10.1103/PhysRev.46.1002
8. N. G. Chopra, R. J. Luyken, K. Cherrey, V. H. Crespi, M. L. Cohen, S. G. Louie, and A. Zettl, Science 269, 966 (1995). 10.1126/science.269.5226.966
9. Z.-G. Chen, J. Zou, G. Liu, F. Li, Y. Wang, L. Wang, X.-L. Yuan, T. Sekiguchi, H.-M. Cheng, and G. Q. Lu, ACS Nano 2, 2183 (2008). 10.1021/nn8004922
10. R.-F. Liu and C. Cheng, Phys. Rev. B 76, 014405 (2007). 10.1103/PhysRevB.76.014405
11. V. Barone and J. E. Peralta, Nano Lett. 8, 2210 (2008). 10.1021/nl080745j
12. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964) 10.1103/PhysRev.136.B864
13. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
14. J. P. Perdew, in Electronic Structure of Solids' 91, edited by, P. Ziesche, and, H. Eschrig, (Akademie-Verlag, Berlin, 1991)
15. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
16. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
17. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
18. Vienna ab initio simulation package, G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993) 10.1103/PhysRevB.47.558
19. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994) 10.1103/PhysRevB.49.14251
20. G. Kresse and J. Furthmuller, Comput. Mater. Sci. 6, 15 (1996) 10.1016/0927-0256(96)00008-0
21. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
22. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
23. H. Hellmann, Einführung in die Quantenchemie (Deuticke, Leipzig, 1937), pp. 61 and 285
24. R. P. Feynman, Phys. Rev. 56, 340 (1939). 10.1103/PhysRev.56.340
25. A class of the doped systems involving only 2 s and 2 p electrons in the host 2D BN sheet has been studied previously (Ref.) in which two types of magnetic moments are identified, i.e., the planer one formed by s p 2 electrons and the perpendicular one formed by p z electrons. The structure likely undergoes distortions for the systems with planer magnetic moments, besides we further found that their moments tend to vanish at x = 1 / 4 while that for the systems with perpendicular magnetic moments likely stays in the threefold symmetry.
26. * bands joined at the K symmetry point in reciprocal space in graphene.
27. R. Singh and P. Kroll, J. Phys.: Condens. Matter 21, 196002 (2009). 10.1088/0953-8984/21/19/196002
28. X. Blase, A. Rubio, S. G. Louie, and M. L. Cohen, Phys. Rev. B 51, 6868 (1995). 10.1103/PhysRevB.51.6868
29. B. Arnaud, S. Lebègue, P. Rabiller, and M. Alouani, Phys. Rev. Lett. 96, 026402 (2006). 10.1103/PhysRevLett.96.026402 (Pubitemid 43248255)
30. The distance between two layers in the bulk hexagonal BN, i.e., 3.3 Å, were used to determine the isocharge density.
31. There are probably more appropriate choices for E N (B) and E O (Si), e.g., half of the energy of O 2 for E O. However, as we are discussing the formation energy relative to that of the systems with x = 1 / 64, the systems with those terms are canceled out and play no role here.