First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 11, 2006, Pages

  Otani, M ^a   Sugino, O ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84962376543     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.115407     Document Type: Article

References (38)

1. P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
3. See, for example, R. M. Martin, Electronic Structure (Cambridge University Press, Cambridge, 2004).
4. S. K. Desai, V. Pallassana, and M. Neurock, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp002797m 105, 9171 (2001).
5. Y. Okamoto, O. Sugino, Y. Mochizuki, T. Ikeshoji, and Y. Morikawa, Chem. Phys. Lett. CHPLBC 0009-2614 377, 236 (2003).
6. S. K. Desai and M. Neurock, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.075420 68, 075420 (2003).
7. K. Hirose and M. Tsukada, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.73.150 73, 150 (1994).
8. N. D. Lang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.5335 52, 5335 (1995).
9. Y. Q. Xue, S. Datta, and M. A. Ratner, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(02)00446-9 281, 151 (2002).
10. J. Neugebauer and M. Scheffler, Surf. Sci. SUSCAS 0039-6028 287-288, 572 (1993).
11. P. J. Feibelman, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.125403 64, 125403 (2001).
12. K.-M. Ho, B. N. Harmon, and S. H. Liu, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.44.1531 44, 1531 (1980).
13. C. L. Fu and K.-M. Ho, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.63.1617 63, 1617 (1989).
14. A. Y. Lozovoi, A. Alavi, J. Kohanoff, and R. M. Lynden-Bell, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1379327 115, 1661 (2001).
15. G. Gouy, J. Phys. (France) JOPQAG 0302-0738 9, 457 (1910);
16. G. Gouy, Ann. Phys. (Paris) ANPHAJ 0003-4169 7, 129 (1917);
17. D. L. Chapman, Philos. Mag. PHMAA4 0031-8086 25, 475 (1913).
18. A. Laio, J. VandeVondele, and U. Rothlisberger, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1462041 116, 6941 (2002).
19. Q. J. Cui, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1499481 117, 4720 (2002).
20. See, for example, J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr9904009 105, 2999 (2005).
21. A. Kovalenko and F. Hirata, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478883 110, 10095 (1999).
22. See, for example, R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989), Sec. 9.1.
23. J. Fattebert and F. Gygi, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.10069 23, 662 (2002).
24. J. Neugebauer and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.16067 46, 16067 (1992).
25. L. Bengtsson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.12301 59, 12301 (1999).
26. H. Rydberg, B. I. Lundqvist, D. C. Langreth, and M. Dion, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.6997 62, 6997 (2000).
27. S. Miertuš, E. Scorocco, and J. Tomasi, J. Chem. Phys. JCPSA6 0021-9606 10.1016/0301-0104(81)85090-2 55, 117 (1981).
28. I. Borukhov, D. Andelman, and H. Orland, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.435 79, 435 (1997).
29. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
30. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1396 78, 1396 (1997).
31. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.1993 43, 1993 (1991).
32. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.48.1425 48, 1425 (1982).
33. J. Yamauchi, M. Tsukada, S. Watanabe, and O. Sugino, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.5586 54, 5586 (1996);
34. H. Kageshima and K. Shiraishi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.14985 56, 14985 (1997);
35. O. Sugino and A. Oshiyama, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.68.1858 68, 1858 (1992).
36. O. Stern, Z. Elektrochem. Angew. Phys. Chem. ZEAPAA 0372-8323 30, 508 (1924).
37. W. E. Pickett, Comput. Phys. Rep. CPHREF 0167-7977 10.1016/0167-7977(89) 90002-6 9, 115 (1989).
38. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.4199 26, 4199 (1982).