Tight-binding theory and computational materials synthesis

MRS Bulletin

Volumn 21, Issue 2, 1996, Pages 42-48

  Sutton, A P ^a   Godwin, P D ^a   Horsfield, A P ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMS; BINDING ENERGY; COMPUTATIONAL METHODS; CRYSTAL ATOMIC STRUCTURE; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; HYDROCARBONS; MATRIX ALGEBRA; POLYMERIZATION; QUANTUM THEORY; SYNTHESIS (CHEMICAL);

ATOMIC INTERACTIONS; ATOMISTIC SIMULATION; COMPUTATIONAL MATERIALS SYNTHESIS; DIAMONDLIKE CARBON; TIGHT BINDING THEORY;

COMPUTER SIMULATION;

EID: 0030079131     PISSN: 08837694     EISSN: None     Source Type: Journal    
DOI: 10.1557/S0883769400046297     Document Type: Article

References (32)

1. A.P. Sutton and R.W. Balluffi, Interfaces in Crystalline Materials (Oxford University Press, New York, 1995), Chapter 3.
2. R. Car and M. Parrinello, Phys. Rev. Lett. 55 (1985) p. 2471.
3. M.S. Daw and M.I. Baskes, Phys. Rev. B 29 (1984) p. 6443. S.M. Foiles, M.I. Baskes, and M.S. Daw, Phys. Rev. B 33 (1986) p. 7983.
4. M.S. Daw and M.I. Baskes, Phys. Rev. B 29 (1984) p. 6443. S.M. Foiles, M.I. Baskes, and M.S. Daw, Phys. Rev. B 33 (1986) p. 7983.
5. M.W. Finnis and J.E. Sinclair, Philos. Mag. A 50 (1984) p. 45; G.J. Ackland and R. Thetford, Philos. Mag. A 56 (1987) p. 15.
6. M.W. Finnis and J.E. Sinclair, Philos. Mag. A 50 (1984) p. 45; G.J. Ackland and R. Thetford, Philos. Mag. A 56 (1987) p. 15.
7. S.L. Altmann, A. Lapiccirella, K.W. Lodge, and N. Tomassini, J. Phys. C 15 (1982) p. 5581.
8. B.G. Dick and A.W. Overhauser, Phys. Rev. 112 (1958) p. 90. U. Schröder, Sol. Stat. Commun. 4 (1966) p. 347.
9. B.G. Dick and A.W. Overhauser, Phys. Rev. 112 (1958) p. 90. U. Schröder, Sol. Stat. Commun. 4 (1966) p. 347.
10. F. Ercolessi, M. Parrinello, and E. Tossatti, Philos. Mag. A 58 (1988) p. 213.
11. J. Tersoff, Phys. Rev. B 38 (1988) p. 9902.
12. A.P. Sutton, Electronic Structure of Materials (Oxford University Press, New York, 1993); D.G. Pettifor, Bonding and Structure of Molecules and Solids (Oxford University Press, New York, 1995).
13. A.P. Sutton, Electronic Structure of Materials (Oxford University Press, New York, 1993); D.G. Pettifor, Bonding and Structure of Molecules and Solids (Oxford University Press, New York, 1995).
14. J. Friedel, in The Physics of Metals, edited by J.M. Ziman (Cambridge University Press, New York, 1969) p. 494.
15. D.J. Chadi, Phys. Rev. B 19 (1979) p. 2074; D.J. Chadi, Phys. Rev. B 29 (1984) p. 785.
16. D.J. Chadi, Phys. Rev. B 19 (1979) p. 2074; D.J. Chadi, Phys. Rev. B 29 (1984) p. 785.
17. A.P. Sutton, M.W. Finnis, D.G. Pettifor, and Y. Ohta, J. Phys. C 21 (1988) p. 35.
18. J.C. Slater and G.F. Koster, Phys. Rev. 94 (1954) p. 1498.
19. A.P. Horsfield, P.D. Godwin, D.G. Pettifor, and A.P. Sutton, in preparation.
20. C.H. Xu, C.Z. Wang, C.T. Chan, and K.M. Ho, J. Phys.: Condens. Matter 4 (1992) p. 6047.
21. B.N. Davidson and W.E. Pickett, Phys. Rev. 49 (1994) p. 11, 253.
22. P. Sykes, A Guide to Mechanism in Organic Chemistry, 6th ed. (Longman, London, 1986).
23. A.R. McCabe et al., in Surface Engineering III: Process Technology and Surface Analysis, edited by P.K. Datta and J.S. Gray (Royal Society of Chemistry, London, 1993) p. 163.
24. P.D. Godwin, A.P. Horsfield, D.G. Pettifor, and A.P. Sutton, in preparation.
25. M. Kohyama, S. Kose, M. Kinoshita, and R. Yamamoto, J. Phys.: Condens. Matter 2 (1990) p. 7791.
26. D.G. Pettifor, Phys. Rev. Lett. 63 (1989) p. 2480; G. Galli and M. Parrinello, Phys. Rev. Lett. 69 (1992) p. 3547; X.P. Li, W. Nunes, and D. Vanderbilt, Phys. Rev. B 47 (1993) p. 10,891; M.S. Daw, Phys. Rev. B 47 (1993) p. 10,895; S. Goedecker and L. Colombo, Phys. Rev. Lett. 73 (1994) p. 122; E.B. Steche), A.R. Williams, and P.J. Feibelman, Phys. Rev. B 49 (1994) p. 10,088; P. Ordejon, D.A. Drabold, R.M. Martin, and M.P. Grumbac, Phys. Rev. B 51 (1995) p. 1456.
27. D.G. Pettifor, Phys. Rev. Lett. 63 (1989) p. 2480; G. Galli and M. Parrinello, Phys. Rev. Lett. 69 (1992) p. 3547; X.P. Li, W. Nunes, and D. Vanderbilt, Phys. Rev. B 47 (1993) p. 10,891; M.S. Daw, Phys. Rev. B 47 (1993) p. 10,895; S. Goedecker and L. Colombo, Phys. Rev. Lett. 73 (1994) p. 122; E.B. Steche), A.R. Williams, and P.J. Feibelman, Phys. Rev. B 49 (1994) p. 10,088; P. Ordejon, D.A. Drabold, R.M. Martin, and M.P. Grumbac, Phys. Rev. B 51 (1995) p. 1456.
28. D.G. Pettifor, Phys. Rev. Lett. 63 (1989) p. 2480; G. Galli and M. Parrinello, Phys. Rev. Lett. 69 (1992) p. 3547; X.P. Li, W. Nunes, and D. Vanderbilt, Phys. Rev. B 47 (1993) p. 10,891; M.S. Daw, Phys. Rev. B 47 (1993) p. 10,895; S. Goedecker and L. Colombo, Phys. Rev. Lett. 73 (1994) p. 122; E.B. Steche), A.R. Williams, and P.J. Feibelman, Phys. Rev. B 49 (1994) p. 10,088; P. Ordejon, D.A. Drabold, R.M. Martin, and M.P. Grumbac, Phys. Rev. B 51 (1995) p. 1456.
29. D.G. Pettifor, Phys. Rev. Lett. 63 (1989) p. 2480; G. Galli and M. Parrinello, Phys. Rev. Lett. 69 (1992) p. 3547; X.P. Li, W. Nunes, and D. Vanderbilt, Phys. Rev. B 47 (1993) p. 10,891; M.S. Daw, Phys. Rev. B 47 (1993) p. 10,895; S. Goedecker and L. Colombo, Phys. Rev. Lett. 73 (1994) p. 122; E.B. Steche), A.R. Williams, and P.J. Feibelman, Phys. Rev. B 49 (1994) p. 10,088; P. Ordejon, D.A. Drabold, R.M. Martin, and M.P. Grumbac, Phys. Rev. B 51 (1995) p. 1456.
30. D.G. Pettifor, Phys. Rev. Lett. 63 (1989) p. 2480; G. Galli and M. Parrinello, Phys. Rev. Lett. 69 (1992) p. 3547; X.P. Li, W. Nunes, and D. Vanderbilt, Phys. Rev. B 47 (1993) p. 10,891; M.S. Daw, Phys. Rev. B 47 (1993) p. 10,895; S. Goedecker and L. Colombo, Phys. Rev. Lett. 73 (1994) p. 122; E.B. Steche), A.R. Williams, and P.J. Feibelman, Phys. Rev. B 49 (1994) p. 10,088; P. Ordejon, D.A. Drabold, R.M. Martin, and M.P. Grumbac, Phys. Rev. B 51 (1995) p. 1456.
31. D.G. Pettifor, Phys. Rev. Lett. 63 (1989) p. 2480; G. Galli and M. Parrinello, Phys. Rev. Lett. 69 (1992) p. 3547; X.P. Li, W. Nunes, and D. Vanderbilt, Phys. Rev. B 47 (1993) p. 10,891; M.S. Daw, Phys. Rev. B 47 (1993) p. 10,895; S. Goedecker and L. Colombo, Phys. Rev. Lett. 73 (1994) p. 122; E.B. Steche), A.R. Williams, and P.J. Feibelman, Phys. Rev. B 49 (1994) p. 10,088; P. Ordejon, D.A. Drabold, R.M. Martin, and M.P. Grumbac, Phys. Rev. B 51 (1995) p. 1456.
32. D.G. Pettifor, Phys. Rev. Lett. 63 (1989) p. 2480; G. Galli and M. Parrinello, Phys. Rev. Lett. 69 (1992) p. 3547; X.P. Li, W. Nunes, and D. Vanderbilt, Phys. Rev. B 47 (1993) p. 10,891; M.S. Daw, Phys. Rev. B 47 (1993) p. 10,895; S. Goedecker and L. Colombo, Phys. Rev. Lett. 73 (1994) p. 122; E.B. Steche), A.R. Williams, and P.J. Feibelman, Phys. Rev. B 49 (1994) p. 10,088; P. Ordejon, D.A. Drabold, R.M. Martin, and M.P. Grumbac, Phys. Rev. B 51 (1995) p. 1456.