Hostname: page-component-669899f699-2mbcq Total loading time: 0 Render date: 2025-04-28T09:27:10.687Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab Initio Core-Level Shifts in Metallic Alloys

Published online by Cambridge University Press:  10 February 2011

Vincenzo Fiorentini ,
Michael Methfessel  and
Sabrina Oppo
Vincenzo Fiorentini
Affiliation:
INFM - Dipartimento di Scienze Fisiche, Università di Cagliari, Italy
Michael Methfessel
Affiliation:
Instilut für Halbleiterphysik, P.O. Box 409, D-15204 Frankfurt/Oder, Germany
Sabrina Oppo
Affiliation:
INFM - Dipartimento di Scienze Fisiche, Università di Cagliari, Italy
Get access

Abstract

Core-level shifts and core-hole screening effects in alloy formation are studied ab initio by constrainedl-density-functional total-energy calculations. For our case study, the ordered intermetallic alloy MgAu, final-state effects are essential to account for the experimental Mg 1s shift, while they are negligible for Au 4f. We explain the differences in the screening by analyzing the calculated charge density response to the core hole perturbation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 495
Copyright
Copyright © Materials Research Society 1996

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.)

Article purchase

Temporarily unavailable

References

1. Egelhoff, W. F., Surf. Sci. Rep. 6, 253 (1987).Google Scholar
2. Williams, A. R. and Lang, N. D., Phys. Rev. Lett. 40, 954 (1978).Google Scholar
3. Johansson, B. and Rosengren, A., Phys. Rev. B 21, 4427 (1980); A. Rosengren and B. Johansson, 22, 3706 (1980). M. Methfessel, D. Hennig, and M. Scheffler, Surf. Sci 287/288, 785 (1993); M. Alden, H. L. Skriver, and B. Johansson, Phys. Rev. Lett. 71, 2449 (1993).Google Scholar
4. Wertheim, G. K. et al., Phys. Rev. B 20, 860 (1979).Google Scholar
5. Thomas, T. D. and Weightman, P., Phys. Rev. B 33, 5406 (1986).Google Scholar
6. Mahan, G. D., Many-particle physics (Plenum, New York 199).Google Scholar
7. Methfessel, M., Phys. Rev. B 38, 1537 (1988); M. Methfessel, C. O. Rodriguez, and O. K. Andersen, 40, 2009 (1989); O. K. Andersen, O. Jepsen, and D. Glötzel, in Highlights of Condensed Matter Theory, F. Bassani, F. Fumi, and M. P. Tosi eds., (North-Holland 1985).Google Scholar
8. Gunnarsson, O. and Jones, R. O., Rev. Mod. Phys. 61, 689 (1989). We use the LDA exchangecorrelation functional by D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980), as parametrized by S. H. Wosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).Google Scholar
9. Dederichs, P. H., Bliigel, S., Zeller, R., and Akai, H., Phys. Rev. Lett. 53, 2512 (1984); O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976).Google Scholar
10. Slater, J. C., Quantum theory of molecules and solids-IV (McGraw-Hill, New York 1974).Google Scholar
11. Janak, J., Phys. Rev. B 18, 7165 (1978).Google Scholar
12. See Pankratov, O. A. and Povarov, P. P., Phys. Lett. A 134, 339 (1989).Google Scholar
13. Weightman, P., Rep. Prog. Phys. 45, 753 (1982).Google Scholar