Accuracy of exchange-correlation functionals and effect of solvation on the surface energy of copper

Physical Review B - Condensed Matter and Materials Physics

Volumn 87, Issue 24, 2013, Pages

  Fishman, Matthew ^a   Zhuang, Houlong L ^a   Mathew, Kiran ^a   Dirschka, William ^a   Hennig, Richard G ^a  

^a School of Operations Research and Industrial Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84879026231     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.87.245402     Document Type: Article

References (41)

1. C. R. Bealing, W. J. Baumgardner, J. J. Choi, T. Hanrath, and R. G. Hennig, ACS Nano 1936-0851 10.1021/nn3000466 6, 2118 (2012).
2. C. Mattevi, H. Kim, and M. Chhowalla, J. Mater. Chem. JMACEP 0959-9428 10.1039/c0jm02126a 21, 3324 (2011).
3. X. Li, W. Cai, J. An, S. Kim, J. Nah, D. Yang, R. Piner, A. Velamakanni, I. Jung, E. Tutuc, S. K. Banerjee, L. Colombo, and R. S. Ruoff, Science SCIEAS 0036-8075 10.1126/science.1171245 324, 1312 (2009).
4. G. H. Han, F. Gnes, J. J. Bae, E. S. Kim, S. J. Chae, H.-J. Shin, J.-Y. Choi, D. Pribat, and Y. H. Lee, Nano Lett. NALEFD 1530-6984 10.1021/nl201980p 11, 4144 (2011).
5. J. D. Wood, S. W. Schmucker, A. S. Lyons, E. Pop, and J. W. Lyding, Nano Lett. NALEFD 1530-6984 10.1021/nl201566c 11, 4547 (2011).
6. S. Vollmer, A. Birkner, S. Lukas, G. Witte, and C. Woll, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.126444 76, 2686 (2000).
7. L. C. Campos, V. R. Manfrinato, J. D. Sanchez-Yamagishi, J. Kong, and P. Jarillo-Herrero, Nano Lett. NALEFD 1530-6984 10.1021/nl900811r 9, 2600 (2009).
8. L. Vitos, A. Ruban, H. Skriver, and J. Kollár, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(98)00363-X 411, 186 (1998).
9. W. Tyson and W. Miller, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(77) 90442-3 62, 267 (1977).
10. J. L. F. Da Silva, C. Stampfl, and M. Scheffler, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.12.008 600, 703 (2006).
11. X. Wang, Y. Jia, Q. Yao, F. Wang, J. Ma, and X. Hu, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2003.12.034 551, 179 (2004).
12. Y.-N. Wen and J.-M. Zhang, Solid State Commun. SSCOA4 0038-1098 10.1016/j.ssc.2007.07.012 144, 163 (2007).
13. J. L. F. Da Silva, C. Barreteau, K. Schroeder, and S. Blügel, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.125402 73, 125402 (2006).
14. S. A. Petrosyan, A. A. Rigos, and T. A. Arias, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp044822k 109, 15436 (2005).
15. S. A. Petrosyan, J.-F. Briere, D. Roundy, and T. A. Arias, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.205105 75, 205105 (2007).
16. K. X. Mathew, R. Sundararaman, K. Letchworth-Weaver, T. A. Arias, and R. G. Hennig (submitted for publication, 2013).
17. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
18. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
19. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
20. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.45.13244 45, 13244 (1992).
21. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
22. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
23. R. Armiento and A. E. Mattsson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.085108 72, 085108 (2005).
24. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.136406 100, 136406 (2008).
25. F. Birch, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.71.809 71, 809 (1947).
26. E. Ziambaras and E. Schröder, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.064112 68, 064112 (2003).
27. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graph. JMGRDV 0263-7855 10.1016/0263-7855(96)00018-5 14, 33 (1996).
28. G. I. Csonka, J. P. Perdew, A. Ruzsinszky, P. H. T. Philipsen, S. Lebègue, J. Paier, O. A. Vydrov, and J. G. Ángyán, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.155107 79, 155107 (2009).
29. D. Lazarus, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.76.545 76, 545 (1949).
30. W. B. Daniels and C. S. Smith, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.111.713 111, 713 (1958).
31. K. Salama and G. A. Alers, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.161.673 161, 673 (1967).
32. R. Chiarodo, J. Green, I. Spain, and P. Bolsaitis, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/S0022-3697(72)80489-X 33, 1905 (1972).
33. S. Narasimhan and S. de Gironcoli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65.064302 65, 064302 (2002).
34. M. J. Piotrowski, P. Piquini, M. M. Odashima, and J. L. F. Da Silva, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3577999 134, 134105 (2011).
35. K. Kambe, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.99.419 99, 419 (1955).
36. J. R. Chelikowsky and M. Y. Chou, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.38.7966 38, 7966 (1988).
37. F. Boer, Cohesion in Metals: Transition Metal Alloys (Cohesion and Structure) (North-Holland, Amsterdam, 1988).
38. J. Wan, Y. L. Fan, D. W. Gong, S. G. Shen, and X. Q. Fan, Model. Simul. Mater. Sci. Eng. MSMEEU 0965-0393 10.1088/0965-0393/7/2/005 7, 189 (1999).
39. J. Li, Model. Simul. Mater. Sci. Eng. MSMEEU 0965-0393 10.1088/0965-0393/11/2/305 11, 173 (2003).
40. X. Duan, O. Warschkow, A. Soon, B. Delley, and C. Stampfl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.075430 81, 075430 (2010).
41. J. Mackenzie, A. Moore, and J. Nicholas, J. Phys. Chem. Sol. JPCSAW 0022-3697 10.1016/0022-3697(62)90001-X 23, 185 (1962).