Surface reconstructions and bonding via the electron localization function: The case of Si(001)

Solid State Communications

Volumn 111, Issue 10, 1999, Pages 583-588

  De Santis, L ^a,b   Resta, R ^a,c  

^a INFM   (Italy)

^b SISSA   (Italy)

^c UNIVERSITY OF TRIESTE   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING; CHEMICAL BONDS; INTERFACES (MATERIALS);

ELECTRON LOCALIZATION FUNCTION;

SEMICONDUCTING SILICON;

EID: 0032653640     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0038-1098(99)00138-6     Document Type: Article

References (20)

1. A.D. Becke, K.E. Edgecombe, J. Chem. Phys. 92 (1990) 5397.
2. B. Silvi, A. Savin, Nature 371 (1994) 683.
3. A. Savin, R. Nesper, S. Wengert, T.F. Fässler, Angew. Chem. Int. Ed. Engl. 36 (1997) 1808.
4. T.F. Fässler, U. Häussermann, R. Nesper, Chem. Eur. J. 1 (1995) 625.
5. M.L. Cohen, Electronic Materials, in: J.R. Chelikowsky, A. Franciosi (Eds.), Springer, Berling, 1991, p. 57.
6. P. Hohenberg, W. Kohn, Phys. Rev. 136 (1964) B864.
7. W. Kohn, L.J. Sham, Phys. Rev. 140 (1965) A1133.
8. Theory of the Inhomogeneous Electron Gas, in: S. Lundqvist, N.H. March (Eds.), Plenum, New York, 1983.
9. W.E. Pickett, Comput. Phys. Rep. 9 (1989) 115.
10. W.A. Harrison, Pseudopotentials in the Theory of Metals, Benjamin, New York, 1966.
11. V. Heine, Solid State Physics, in: H. Ehrenreich, F. Seitz, D. Turnbull (Eds.), vol. 24, Academic, New York, 1970, p. 1; M.L. Cohen, V. Heine, ibid. p. 250.
12. V. Heine, Solid State Physics, in: H. Ehrenreich, F. Seitz, D. Turnbull (Eds.), vol. 24, Academic, New York, 1970, p. 1; M.L. Cohen, V. Heine, ibid. p. 250.
13. J. Dabrowski, M. Scheffler, Appl. Surf. Sci. 56-58 (1992) 15.
14. A. Savin, O. Jepsen, J. Flad, O.K. Andersen, H. Preuss, H.G. von Schneiring, Angew. Chem. Int. Ed. Engl. 31 (1992) 187.
15. R.M. Dreizler, E.K.U. Gross, Density Functional Theory: an Approach to the Quantum Many-body Problem, Springer, Berlin, 1990.
16. M. Kohout, A. Savin, J. Comp. Chem. 18 (1997) 1431.
17. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13 (1976) 5188.
18. L. Kleinman, D.M. Bylander, Phys. Rev. Lett. 48 (1982) 1425.
19. N. Roberts, R.J. Needs, Surf. Sci. 236 (1990) 112.
20. In a free pseudoatom, ELF has spherical symmetry with a single maximum in the valence-shell region.