Short-range repulsive interatomic interactions in energetic processes in solids

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 3, 2004, Pages

  Pruneda, J M ^a   Artacho, Emilio ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CALCULATION; COLLISIONALLY ACTIVATED DISSOCIATION; ELECTRON TRANSPORT; FUNCTIONAL ASSESSMENT; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; REFERENCE VALUE; SIMULATION; SOLID;

EID: 37649031992     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.035106     Document Type: Article

References (20)

1. N. Bohr, Philos. Mag. 25, 10 (1913).
2. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
4. K. Nordlund, N. Runeberg, and D. Sundholm, Nucl. Instrum. Methods Phys. Res. B 132, 45 (1997).
5. R. Smith, M. Jakas, D. Ashworth, B. Oven, M. Bowyer, I. Chakarov, and R. Webb, Atomic and Ion Collisions in Solids and at Surfaces. Theory, Simulation and Applications (Cambridge University Press, Cambridge, 1997).
6. I. M. Torrens, Interatomic Potentials (Academic, New York, 1972).
7. J. F. Ziegler, J. P. Biersack, and U. Littmark, The Stopping and Range of Ions in Solids (Pergamon, New York, 1985).
8. G. H. Lane and E. Everhart, Phys. Rev. 120, 2064 (1960).
9. P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, 10441 (1996); J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002).
10. P. Ordejón, E. Artacho, and J. M. Soler, Phys. Rev. B 53, 10441 (1996); J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002).
11. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
12. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
13. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
14. J. Kobus, L. Laaksonen, and D. Sundholm, Comput. Phys. Commun. 98, 346 (1996).
15. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
16. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
17. http://www.webelements.com/ by M. Winter, and references therein.
18. C. J. Pickard, B. Winkler, R. K. Chen, M. C. Payne, M. H. Lee, J. S. Lin, J. A. White, V. Milman, D. Vanderbilt, Phys. Rev. Lett. 85, 5122 (2000).
19. J. A. Alford, M. Y. Chou, E. K. Chang, and S. G. Louie, Phys. Rev. B 67, 125110 (2003).
20. K. Trachenko, M. Pruneda, E. Artacho, and M. T. Dove, Phys. Rev. B (to be published).