Extraction of aluminium surface energies from slab calculations: Perturbative and non-perturbative approaches

Progress in Surface Science

Volumn 74, Issue 1-8, 2003, Pages 209-217

  Fiolhais, Carlos ^a   Almeida, L M ^a,b   Henriques, C ^c  

^a UNIVERSITY OF COIMBRA   (Portugal)

^b UNIVERSITY OF AVEIRO   (Portugal)

^c UNIVERSIDADE NOVA DE LISBOA   (Portugal)

Author keywords

All electron; Density functionals; Jellium model; Perturbative method; Slabs; Surface energy

Indexed keywords

COMPUTATIONAL METHODS; CURVE FITTING; INTERFACIAL ENERGY; PERTURBATION TECHNIQUES;

DENSITY FUNCTIONAL THEORY;

ALUMINUM;

EID: 0242270943     PISSN: 00796816     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.progsurf.2003.08.017     Document Type: Conference Paper

References (37)

1. Boettger J.C. Phys. Rev. B. 53:1996;13133.
2. Boettger J.C. Phys. Rev. B. 49:1994;16798.
3. Fiorentini V., Methfessel M. J. Phys.: Condens. Matter. 8:1996;6525.
4. Boettger J.C., Smith J.R., Birkenheuer U., Rsch N., Trickey S.B., Sabin J.R., Apell S.P. J. Phys. Condens. Matter. 10:1998;893.
5. Fiorentini V., Methfessel M. J. Phys.: Condens. Matter. 10:1998;895.
6. Gay J.G., Smith J.R., Richter R., Arlinghaus F.J., Wagoner R.H. J. Vac. Sci. Technol. A. 2:1984;931.
7. Kohn W., Sham L.J. Phys. Rev. 140A:1965;1133.
8. Perdew J.P., Burke K., Ernzerhof M. Phys. Rev. Lett. 77:1996;3865.
9. C. Fiolhais, F. Nogueira, M.A.L. Marques (Eds.), A Primer in Density Functional Theory, Lecture Notes in Physics, Vol. 620, Springer, Berlin (2003).
10. Perdew J.P., Kurth S., Zupan A., Blaha P. Phys. Rev. Lett. 82:1999;2544.
11. Lang N.D., Kohn W. Phys. Rev. B. 1:1970;4555.
12. Eguiluz E. Phys. Rev. Lett. 51:1983;1907.
13. Pitarke J.M., Eguiluz A.G. Phys. Rev. B. 57:1998;6329 Phys. Rev. B. 63:2001;45116.
14. Pitarke J.M., Eguiluz A.G. Phys. Rev. B. 57:1998;6329 Phys. Rev. B. 63:2001;45116.
15. Kurth S., Perdew J.P., Blaha P. Int. J. Quant. Chem. 75:1999;889.
16. Almeida L.M., Perdew J.P., Fiolhais C. Phys. Rev. B. 66:2002;075115.
17. Ho K.M., Bohnen K.P. Phys. Rev. B. 32:1985;3446.
18. C. Henriques, Ph.D. Thesis, New University of Lisbon, Lisbon, 2002.
19. Fiolhais C., Henriques C., Sarria I., Pitarke J.M. Prog. Surf. Sci. 67:2001;285.
20. C. Henriques, A. García-Lekue, I. Sarria, C. Fiolhais, J.M. Pitarke, in preparation.
21. Heine V., Abarenkov I. Philos. Mag. 9:1964;451.
22. Abarenkov I., Heine V. Philos. Mag. 12:1965;529.
23. Nogueira F., Fiolhais C., Perdew J.P. Phys. Rev. B. 59:1999;2570.
24. C. Pisani (Ed.), Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials, Lecture Notes in Chemistry, Vol. 67, Springer, Berlin, 1996.
25. Eguiluz E. Phys. Rev. B. 35:1987;5473.
26. Perdew J.P., Wang Y. Phys. Rev. B. 45:1992;13244.
27. V.R. Saunders, R. Dovesi, C. Roetti, M. Causà, N.M. Harrison, R. Orlando, C.M. Zicovich-Wilson, CRYSTAL98 User's Manual, University of Torino, Torino 1998.
28. Almeida L.M., Fiolhais C., Causà M. Int. J. Quant. Chem. 91:2003;224.
29. Rose J.H., Dobson J.F. Solid State Commun. 37:1981;91.
30. Ashcroft N.W. Phys. Lett. 23:1966;48.
31. Tyson W.R., Miller W.A. Surf. Sci. 62:1977;267.
32. Wawra H. Z. Metallkd. 66:1975;395.
33. Vitos L., Ruban A.V., Skriver H.L., Kollár J. Surf. Sci. 411:1998;186.
34. Perdew J.P., Wang Y., Engel E. Phys. Rev. Lett. 66:1991;508.
35. Bohnen K.P., Ho K.M. Surf. Sci. 207:1995;105.
36. Schöchlin J., Bohnen K.P., Ho K.M. Surf. Sci. 324:1995;113.
37. Perdew J.P., Tran H.Q., Smith E.D. Phys. Rev. B. 42:1990;11627.