Effect of van der Waals interaction on the structural and cohesive properties of black phosphorus

Journal of the Korean Physical Society

Volumn 64, Issue 4, 2014, Pages 547-553

  Kim, Hanchul ^a  

^a Sookmyung Women's University   (South Korea)

Author keywords

Black phosphorus; Density functional theory; Layered structure; Van der Waals interaction

Indexed keywords

EID: 84897859564     PISSN: 03744884     EISSN: 19768524     Source Type: Journal    
DOI: 10.3938/jkps.64.547     Document Type: Article

References (49)

1. C. M. Park and H. J. Shon, Adv. Mater. 19, 2465 (2007).
2. A. Morita, Appl. Phys. A 39, 227 (1986).
3. H. G. von Schnering, Angew. Chem. Int. Ed. Engl. 20, 33 (1981).
4. A. Simon, H. Borrmann and J. Horakh, Chem. Ber-Recl. 130, 1235 (1997).
5. H. Okudera, R. E. Dinnebire and A. Simon, Z. Kristallogr. 220, 259 (2005).
6. M. Scheer, G. Balázs and A. Seitz, Chem. Rev. 110, 4236 (2010), and references therein.
7. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
8. W. Kohn and L. J. Sham, Phys. Rev. 140, B1133 (1965).
9. M. Elstner, P. Hobza, T. Frauenheim, S. Suhai and E. Kaxiras, J. Chem. Phys. 114, 5149 (2001).
10. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
11. O. A. von Lilienfeld, I. Tavernelli and U. Rothlisberger, Phys. Rev. Lett. 93, 153004 (2004).
12. J. G. Ángyán, I. C. Gerber, A. Savin and J. Toulouse, Phys. Rev. A 72, 012510 (2005).
13. A. D. Becke and E. R. Johnson, J. Chem. Phys. 122, 154104 (2005).
14. G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009).
15. K. Lee, É. D. Murray, L. Kong, B. I. Undqvist and D. C. Langreth, Phys. Rev. B 82, 0081101(R) (2010).
16. J. Klimeš, D. R. Bowler and A. Michaelides, J. Phys. Condens. Matter 22, 022201 (2010).
17. J. Klimeš, D. R. Bowler and A. Michaelides, Phys. Rev. B 83, 195131 (2011).
18. S. Grimme, J. Comp. Chem. 25, 1463 (2004).
19. S. Grimme, J. Comp. Chem. 27, 1787 (2006).
20. T. Bučko, J. Hafner, S. Lebèfue, and J. G. Ángyán, J. Phys. Chem. A 114, 11814 (2010).
21. S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010).
22. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009).
23. J. C. Slater and J. G. Kirkwood, Phys. Rev. 37, 682 (1931).
24. J. Park, B. D. Yu and S. Hong, J. Korean Phys. Soc. 59, 196 (2011).
25. S. D. Chakarova-Käck, E. Schröder, B. I. Lundqvist and D. C. Langreth, Phys. Rev. Lett. 96, 146107 (2006).
26. M. Hasegawa and K. Nishidate, Phys. Rev. B 70, 205431 (2004).
27. J. Y. Noh and H. Kim, J. Korean Phys. Soc. 60, 410 (2012).
28. Y. Takao, H. Asahina and A. Morita, J. Phys. Soc. Jpn. 50, 3362 (1981).
29. H. Asahina, K. Shindo and A. Morita, J. Phys. Soc. Jpn. 51, 1193 (1982).
30. K. J. Chang and M. L. Cohen, Phys. Rev. B 33, 6177 (1986).
31. Y. Du, C. Ouyang, S. Shi and M. Lei, J. Appl. Phys. 107, 093718 (2010).
32. Ø. Prytz and E. Flage-Larsen, J. Phys.: Condens. Matter 22, 015502 (2010).
33. S. Appalakondaiah, G. Vaitheeswaran, S. Lebègue, N. E. Christensen and A. Svane, Phys. Rev. B 86, 035105 (2012).
34. 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).
35. A. Brown and S. Rundqvist, Acta Cryst. 19, 684 (1965).
36. L. Cartz, S. R. Srinivasa, R. J. Riedner, J. D. Jorgensen and T. G. Worlton, J. Chem. Phys. 71, 1718 (1979).
37. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
38. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999).
39. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
40. G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994).
41. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
42. G. Kresse and J. Furthmüller, Comp. Mater. Sci. 6, 15 (1996).
43. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
44. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
45. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
46. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
47. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
48. T. Kikegawa and H. Kwasaki, Acta Cryst. B 39, 158 (1983).
49. W. A. Crichton, M. Mezouar, G. Monaco and S. Falconi, Powder Diffr. 18, 155 (2003).