Calculating the vacancy formation energy in metals: Pt, Pd, and Mo

Physical Review B - Condensed Matter and Materials Physics

Volumn 66, Issue 21, 2002, Pages 2141101-2141108

  Mattsson, Thomas R ^a   Mattsson, Ann E ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

METAL; MOLYBDENUM; PALLADIUM; PLATINUM;

ARTICLE; CALCULATION; DENSITY; DIFFUSION; ELECTRON; KINETICS; PREDICTION; THEORY;

EID: 0036975336     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (37)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
2. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. K. F. McCarty, J. A. Nobel, and N. C. Bartelt, Nature (London) 412, 622 (2001).
4. B. Poelsema, J. B. Hannon, N. C. Bartelt, and G. K. Kellogg (unpublished).
5. S. Kurth, J. P. Perdew, and P. Blaha, Int. J. Quantum Chem. 75, 889 (1999).
6. K. Carling et al., Phys. Rev. Lett. 85, 3862 (2000).
7. A. E. Mattsson and W. Kohn, J. Chem. Phys. 115, 3441 (2001).
8. B. Meyer and M. Fähnle, Phys. Rev. B 56, 13 595 (1997).
9. P. Söderlind, L. H. Yang, John A. Moriarty, and J. M. Wills, Phys. Rev. B 61, 2579 (2000).
10. T. Hoshino, T. Mizuno, M. Asato, and H. Fukushima, Mater. Trans., JIM 42, 2206 (2001).
11. H. E. Schäfer, Phys. Status Solidi A 102, 47 (1987).
12. Y. Kraftmakher, Phys. Rep. 299, 79 (1998).
13. V. Rosato, M. Guillope, and B. Legrand, Philos. Mag. A 59, 321 (1989).
14. U. Krause, J. P. Kuska, and R. Wedell, Phys. Status Solidi B 151, 479 (1989).
15. T. Korhonen, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 51, 9526 (1995).
16. P. A. Korzhavyi et al., Phys. Rev. B 59, 11 693 (1999).
17. J. P. Perdew et al., Phys. Rev. B 46, 6671 (1992); 48, 4978 (1993).
18. J. P. Perdew et al., Phys. Rev. B 46, 6671 (1992); 48, 4978 (1993).
19. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14 251 (1994);
20. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993); 49, 14 251 (1994);
21. G. Kresse and J. Furthmüller, ibid. 54, 11 169 (1996).
22. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990); G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).
23. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990); G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).
24. G. Mills, H. Jónsson, and G. K. Schenter, Surf. Sci. 324, 305 (1995).
25. Roland Stumpf (unpublished).
26. j. M. Pitarke and A. G. Eguiluz, Phys. Rev. B 63, 045116 (2001).
27. Z. Yan, J. P. Perdew, S. Kurth, C. Fiolhais, and L. Almeida, Phys. Rev. B 61, 2595 (2000).
28. L. M. Almeida, J. P. Perdew, and C. Fiolhais, Phys. Rev. B 66, 075115 (2002).
29. A. E. Mattsson and D. R. Jennison, Surf. Sci. Lett. 520, L611 (2002).
30. Ingvar Lindgren and Arne Rosen, Case Stud. At. Phys. 4, 93-196 (1974); G. D. Mahan, Many-Particle Physics (Plenum Press, New York, 1990).
31. Ingvar Lindgren and Arne Rosen, Case Stud. At. Phys. 4, 93-196 (1974); G. D. Mahan, Many-Particle Physics (Plenum Press, New York, 1990).
32. G. Neumann and V. Tölle, Philos. Mag. A 54, 619 (1986).
33. G. Neumann and V. Tödlle, Philos. Mag. A 61, 563 (1990).
34. N. Sandberg, B. Magyari-Köpe, and T. R. Mattsson, Phys. Rev. Lett. 89, 065901 (2002).
35. S. M. Foiles, Phys. Rev. B 49, 14 930 (1994).
36. M. J. Puska and R. M. Nieminen, Rev. Mod. Phys. 66, 841 (1994).
37. R. Ziegler and H. E. Schäfer, Mater. Sci. Forum 15-18, 145 (1987).