Fluorine-induced local magnetic moment in graphene: A hybrid DFT study

Physical Review B - Condensed Matter and Materials Physics

Volumn 87, Issue 17, 2013, Pages

  Kim, Hyun Jung ^a   Cho, Jun Hyung ^a  

^a Hanyang University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84878598103     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.87.174435     Document Type: Article

References (37)

1. A. H. Castro Neto, F. Guinea, N. M. R. Peres, K. S. Novoselov, and A. K. Geom, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.81.109 81, 109 (2009).
2. N. Tombros, C. Jozsa, M. Popinciuc, H. T. Jonkman, and B. J. van Wees, Nature (London) NATUAS 0028-0836 10.1038/nature06037 448, 571 (2007). (Pubitemid 47206939)
3. O. V. Yazyev, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/73/5/ 056501 73, 065501 (2010), and references therein.
4. A. H. Castro Neto, V. N. Kotov, J. Nilsson, V. M. Pereira, N. M. R. Peres, and B. Uchoa, Solid State Commun. SSCOA4 0038-1098 10.1016/j.ssc.2009.02. 040 149, 1094 (2009).
5. B. Uchoa, V. N. Kotov, N. M. R. Peres, and A. H. Castro Neto, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.026805 101, 026805 (2008).
6. K. M. McCreary, A. G. Swartz, W. Han, J. Fabian, and R. K. Kawakami, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.109.186604 109, 186604 (2012).
7. O. V. Yazyev and L. Helm, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.125408 75, 125408 (2007).
8. D. W. Boukhvalov, M. I. Katsnelson, and A. I. Lichtenstein, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.035427 77, 035427 (2008).
9. J. O. Sofo, G. Usaj, P. S. Cornaglia, A. M. Suarez, A. D. Hernandez-Nieves, and C. A. Balseiro, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.115405 85, 115405 (2012).
10. H. Şahin, M. Topsakal, and S. Ciraci, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.115432 83, 115432 (2011).
11. S. Osuna, J. Phys. Chem. C 1932-7447 10.1021/jp908887n 114, 3340 (2010).
12. X. Hong, S.-H. Cheng, C. Herding, and J. Zhu, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.085410 83, 085410 (2011).
13. X. Hong, K. Zou, B. Wang, S.-H. Cheng, and J. Zhu, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.226602 108, 226602 (2012).
14. R. R. Nair, M. Sepioni, I. Tsai, O. Lehtinen, J. Keinonen, A. V. Krasheninnikov, T. Thomson, A. K. Geim, and I. V. Grigorieva, Nat. Phys. 1745-2473 10.1038/nphys2183 8, 199 (2012).
15. E. J. G. Santos, A. Ayuela, and D. Sánchez-Portal, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/14/4/043022 14, 043022 (2012).
16. J. O. Sofo, A. M. Suarez, G. Usaj, P. S. Cornaglia, A. D. Hernandez-Nieves, and C. A. Balseiro, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.081411 83, 081411 (2011).
17. H. Y. Liu, Z. F. Hou, C. H. Hu, Y. Yang, and Z. Z. Zhu, J. Chem. Phys. C 1932-7447 10.1021/jp303279r 116, 18193 (2012).
18. K. F. Kelly, E. T. Mickelson, R. H. Hauge, J. L. Margrave, and N. J. Halas, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.190325397 97, 10318 (2000).
19. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
20. S. Kümmel and L. Kronik, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.80.3 80, 3 (2008).
21. P. Mori-Sánchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.146401 100, 146401 (2008). (Pubitemid 351514277)
22. H. Wu, A. Stroppa, S. Sakong, S. Picozzi, M. Scheffler, and P. Kratzer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.267203 105, 267203 (2010).
23. S. Casolo, E. Flage-Larsen, O. M. Løvvik, G. R. Darling, and G. F. Tantardini, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.205412 81, 205412 (2010).
24. V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2009.06.022 80, 2175 (2009).
25. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996);
26. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (E) (1997).
27. A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006). (Pubitemid 44927407)
28. J. Neugebauer and M. Scheffler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.46.16067 46, 16067 (1992).
29. D. C. Elias, R. R. Nair, T. M. G. Mohiudic, S. V. Morozov, P. Blake, M. P. Halsall, A. C. Ferrari, D. W. Boukhvalov, M. I. Katsnelson, A. K. Geim, and K. S. Novoselov, Science SCIEAS 0036-8075 10.1126/science.1167130 323, 610 (2009).
30. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.87.174435 for the calculated band structure and spin density of the spin-polarized configuration of the H-graphene system obtained using the PBE and HSE functionals, respectively.
31. P. Mohn, Magnetism in the Solid State (Springer-Verlag, Berlin, 2003).
32. The muffin-tin sphere radius for the F atom was taken as 0.75 Å.
33. Assuming that the PBE value of I in the F-graphene system is the same as that (0.26 eV) in the H-graphene system, PBE does not satisfy the Stoner criterion with D · I = 0.71 < 1.
34. F.
35. C. Meyer, Nature (London) NATUAS 0028-0836 10.1038/nature05545 446, 60 (2007). (Pubitemid 46348040)
36. H. Şahin and S. Ciraci, J. Phys. Chem. C 1932-7447 10.1021/jp307006c 116, 24075 (2012).
37. B. Li, L. Zhou, D. Wu, H. Peng, K. Yan, Y. Zhou, and Z. Liu, ACS Nano 1936-0851 10.1021/nn201731t 5, 5957 (2011).