Half-metallicity induced by charge injection in hexagonal boron nitride clusters embedded in graphene

Physical Review B - Condensed Matter and Materials Physics

Volumn 86, Issue 19, 2012, Pages

  Menezes, Marcos G ^a   Capaz, Rodrigo B ^a,b  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^b INSTITUTO NACIONAL DE METROLOGIA   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84869002021     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.195413     Document Type: Article

References (24)

1. K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, Y. Zhang, S. V. Dubonos, I. V. Grigorieva, and A. A. Firsov, Science SCIEAS 0036-8075 10.1126/science.1102896 305, 666 (2004).
2. A. H. C. Neto, F. Guinea, N. M. R. Peres, K. S. Novoselov, and A. K. Geim, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.81.109 81, 109 (2009).
3. K. Watanabe, T. Taniguchi, and H. Kanda, Nat. Mater. 1476-1122 10.1038/nmat1134 3, 404 (2004).
4. Y. Kubot, K. Watanabe, O. Tsuda, and T. Taniguchi, Science SCIEAS 0036-8075 10.1126/science.1144216 317, 932 (2007).
5. M. Wu, Z. Zhang, and X. C. Zeng, J. Phys. Chem. C 97, 093109 (2010).
6. L. Ci, L. Song, C. Jin, D. Jariwala, D. We, A. S. Yongjie Li, Z. F. Wang, K. Storr, L. Balicas, F. Liu, Nat. Mater. 1476-1122 10.1038/nmat2711 9, 430 (2010).
7. Li Song, L. Balicas, D. J. Mowbray, R. B. Capaz, K. Storr, L. Ci, D. Jariwala, S. Kurth, S. G. Louie, A. Rubio, and P. M. Ajayan, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.075429 86, 075429 (2012).
8. Y.-W. Son, M. L. Cohen, and S. G. Louie, Nature (London) NATUAS 0028-0836 10.1038/nature05180 444, 347 (2006).
9. J. M. Pruneda, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.161409 81, 161409 (2010).
10. S. Bhowmick, A. K. Singh, and B. I. Yakobson, J. Phys. Chem. C 1932-7447 10.1021/jp200671p 115, 9889 (2011).
11. O. V. Yazyev, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101. 037203 101, 037203 (2008).
12. B. Xu., Y. H. Lu, Y. P. Feng, and J. Y. Lin, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.3487959 108, 073711 (2010).
13. O. V. Yazyev, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/73/5/ 056501 73, 056501 (2010).
14. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
15. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
16. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/302 14, 2745 (2002).
17. Within SIESTA, we use norm-conserving Troullier-Martins pseudopotentials for the ion-electron interaction, the PBE-GGA approximation for the exchange-correlation functional and a single- ζ (SZ) pseudoatomic basis set for the expansion of the electronic wave functions. Even with a minimum basis, SIESTA should have a higher accuracy than that of semiempirical calculations based on tight-binding and mean-field Hubbard model, which have been used extensively and successfully to study magnetic properties of graphenelike systems. The use of a double- ζ -polarized (DZP) basis set on selected test configurations does not give much improved results over the SZ basis. The real space grid energy cutoff is set to 150 Ry. We also use a 6 × 6 × 1 Monkhorst-Pack k -point sampling and an electronic smearing (Fermi-Dirac type) of 100.0 K in all calculations.
18. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991).
19. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
20. D. Soriano, N. Leconte, P. Ordejon, J.-C. Charlier, J.-J. Palacios, and S. Roche, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.016602 107, 016602 (2011).
21. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
22. Y. Liu, X. Wu, Y. Zhao, X. C. Zeng, and J. Yang, J. Phys. Chem. C 1932-7447 10.1021/jp201350e 115, 9442 (2011).
23. E. H. Lieb, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.62.1201 62, 1201 (1989).
24. M. A. H. Vozmediano, M. P. Lopez-Sancho, T. Stauber, and F. Guinea, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.155121 72, 155121 (2005).