Hostname: page-component-586b7cd67f-vdxz6 Total loading time: 0 Render date: 2024-11-25T17:39:14.724Z Has data issue: false hasContentIssue false
  • English
  • Français

Thickness Dependencies in the Calculated Properties of Metallic Ultra-Thin Films

Published online by Cambridge University Press:  10 February 2011

J. C. Boettger
J. C. Boettger*
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
Get access

Abstract

Ultra-thin film (UTF) electronic structure calculations are a common tool for investigating surface properties. In this work, electronic structure calculations for A1(111) films ranging from one to twelve atoms thick are used to illustrate some of the difficulties that can arise when one attempts to determine surface properties of metals with UTF calculations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 492: Symposium S – Microscopic Simulation of Interfacial Phenomena in Solids… , 1997 , 157
Copyright
Copyright © Materials Research Society 1998

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Schulte, E. K., Surf. Sci. 55, 427 (1976).Google Scholar
2. Mola, E. E. and Vicente, J. L., J. Chem. Phys. 84, 2876 (1986).Google Scholar
3. Smith, J. R., Gay, J. G., and Arlinghaus, F. J., Phys. Rev. B 21, 2201 (1980).Google Scholar
4. Feibelman, P., Phys. Rev. B 27, 1991 (1983).Google Scholar
5. Feibelman, P. and Hamann, D. R., Phys. Rev. B 29, 6463 (1984).Google Scholar
6. Ho, K. M. and Bohnen, K. P., Phys. Rev. B 32, 3446 (1985).Google Scholar
7. Batra, I. P., Ciraci, S., Srivastava, G. P., Nelson, J. S., and Feng, C. Y., Phys. Rev B 34, 8246 (1986);Google Scholar
Ciraci, S. and Batra, I. P., Phys. Rev. B 33, 4294 (1986).Google Scholar
8. Boettger, J. C. and Trickey, S. B., Phys. Rev. B 45, 1363 (1992);Google Scholar
Boettger, J. C., Trickey, S. B., Müller-Plathe, F., and Diercksen, G. H. F., J. Phys.: Condens. Matter 2, 9589 (1990).Google Scholar
9. Boettger, J. C., Internat. J. Quantum Chem. S26, 633 (1992).Google Scholar
10. Boettger, J. C., Birkenheuer, U., Rösch, N., and Trickey, S. B., Internat. J. Quantum Chem. S28, 675 (1994).Google Scholar
11. Boettger, J. C., Phys. Rev. B 49, 16798 (1994).Google Scholar
12. Bross, H. and Kauzmann, M., Phys. Rev. B 51, 17135 (1995).Google Scholar
13. Birkenheuer, U., Boettger, J. C., and Rösch, N., Surf. Sci. 341, 103 (1995).Google Scholar
14. Apeli, S. P., Sabin, J. R., and Trickey, S. B., Internat. J. Quantum Chem. S29, 153 (1995).Google Scholar
15. Fiorentini, V. and Methfessel, M., J. Phys.: Condens. Matter 8, 6525 (1996).Google Scholar
16. Boettger, J. C., Phys. Rev. B 53, 13133 (1996).Google Scholar
17. Boettger, J. C., Internat. J. Quantum Chem. S29, 197 (1995).Google Scholar
18. Boettger, J. C., Internat. J. Quantum Chem. S27, 147 (1993); also see,Google Scholar
Boettger, J. C. and Trickey, S. B., Phys. Rev. B 32, 1356 (1985);Google Scholar
Mintmire, J. W., Sabin, J. R., and Trickey, S. B., Phys. Rev B 26, 1743 (1982).Google Scholar
19. For recent refinements to FILMS, see Birkenheuer, U., Boettger, J. C., and Rösch, N., J. Chem. Phys. 100, 6826 (1994);Google Scholar
Birkenheuer, U., Dissertation, Technische Universität München, 1994.Google Scholar
20. Hedin, L. and Lundqvist, B. I., J. Phys. C 4, 2064 (1971).Google Scholar
21. Dunlap, B. I., Connolly, J. W. D., and Sabin, J. R., J. Chem Phys. 71, 3396 (1979).Google Scholar
22. Appelbaum, J. A. and Hamann, D. R., Sol. Stat. Comm 27, 881 (1978).Google Scholar
23. Wang, C. S. and Freeman, A. J., Phys. Rev. B 21, 4585 (1980).Google Scholar
24. Mednick, K. and Kleinman, L., Phys. Rev. B 22, 5768 (1980)Google Scholar
25. Boettger, J. C. and Trickey, S. B., Phys. Rev. B 51, 15623 (1995);Google Scholar
Boettger, J. C. and Trickey, S. B., Phys. Rev. B 53, 3007 (1996).Google Scholar
26. Wang, D., Freeman, A. J., Krakauer, H., and Posternak, M., Phys. Rev. B 23, 1685 (1981).Google Scholar
27. Michaelson, H. B., J. Appl. Phys. 48, 4729 (1977).Google Scholar
28. Gay, J. G., Smith, J. R., Richter, R., Arlinghaus, F. J., and Wagoner, R. H., J. Vac. Sci. Technol. A 2, 931 (1984).Google Scholar
29. de Boer, F. R., Boom, R., Mattens, W. C. M., Miedema, A. R., and Niessen, A. K., Cohesion in Metals (North Holland, Amsterdam, 1988).Google Scholar
30. Nielsen, H. B. and Adams, D. L., J. Phys. C: Solid State Phys. 15, 615 (1982).Google Scholar
31. Needs, R. J., Phys. Rev. Lett. 58, 53 (1987).Google Scholar