Hostname: page-component-78c5997874-m6dg7 Total loading time: 0 Render date: 2024-11-06T10:47:48.895Z Has data issue: false hasContentIssue false
  • English
  • Français

Tight-Binding Lmto Approach to the Electronic Structure and Atomic Configuration in Extended Defects in Metals

Published online by Cambridge University Press:  26 February 2011

M. ŠOB ,
V. Vitek  and
Y. Oh
M. ŠOB
Affiliation:
Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208-3112, U.S.A.
V. Vitek
Affiliation:
Department of Materials Science and Engineering, University of Pennsylvania, 3231 Walnut Street, Philadelphia, PA 19104-6272, U.S.A.
Y. Oh
Affiliation:
Department of Physics and Astronomy, Northwestern University, Evanston, IL 60208-3112, U.S.A.
Get access

Abstract

A new quantum-mechanical method capable of determining atomic configurations of extended defects has been developed. The Hamiltonian is constructed using the first-principles tight-binding linear muffin-tin orbital method in the atomic-sphere approximation. A semiempirical correction is employed to describe the effect of electrons in the interstitial region and the repulsive part of the total energy is described by a pair potential. The forces on atoms are calculated by differentiating the corresponding energy terms with respect to atomic positions. The equilibriun configuration is then found by minimizing the total energy. In this approach, the electronic and chemical aspects of defect structures can be accounted for more adequately than when using central-force pair or many-body potentials. In particular, the angular dependence of interatomic forces, which is important in transition metals with unfilled d-bands, is described correctly within the present quantum-mechanical treatment.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 205
Copyright
Copyright © Materials Research Society 1992

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

1. Daw, M. S. and Baskes, M. I., Phys. Rev. B 29, 6443 (1984).CrossRefGoogle Scholar
2. Finnis, M. W. and Sinclair, J. E., Phil. Mag. A 50,45 (1984).CrossRefGoogle Scholar
3. Baskes, M. I., Nelson, J. S. and Wright, A. F., Phys. Rev. B 40, 6085 (1989).CrossRefGoogle Scholar
4. Moriarty, J. A., Phys. Rev. B 42, 1609 (1990).CrossRefGoogle Scholar
5. Pettifor, D. G., Phys. Rev. Lett. 63, 2480 (1990); D. G. Pettifor and M. Aoki, in Adriatico Conference on Structural and Phase Stability of Alloys, ed. by J. L. Moran-Lopez and J. M. Sanchez (Plenum Press, New York, 1992), to be published.CrossRefGoogle Scholar
6. Carlsson, A. E., Fedders, P. A. and Myles, C. W., Phys. Rev. B 41, 1247 (1990); A. E. Carlsson, Phys. Rev. B 44,6590 (1991).CrossRefGoogle Scholar
7. Kress, J. D. and Voter, A. F., Phys. Rev. B 43, 12607 (1991).CrossRefGoogle Scholar
8. Butler, W. H., Dederichs, P. H., Gonis, A. and Weaver, R. L. (eds.), Applications of Multiple Scattering Theory to Materials Science, MRS Symposium Proceedings vol. 253 (Materials Research Society, Pittsburgh, 1992).Google Scholar
9. Andersen, O. K., Jepsen, O. and Glötzel, D., in Highlights of Condensed Matter Theory. ed. by Bassani, F., Fumi, F. and Tosi, M. P. (North Holland, Amsterdam, 1985), p. 59; O. K. Andersen, O. Jepsen and M. Šob, in Electronic Band Structure and Its Applications. ed. by M. Yussouff (Springer-Verlag, Heidelberg-New York, 1987), p. 1.Google Scholar
10. Jacobsen, K. W., Nørskov, J. K. and Puska, M. J., Phys. Rev. B 35, 7423 (1987); :H. Häikkinen and M. Manninen, J. Phys. Cond. Matter 1, 9765 (1989).CrossRefGoogle Scholar
11. Foulkes, W. M. C. and Haydock, R., Phys. Rev. B 39, 12520 (1989).CrossRefGoogle Scholar
12. Vitek, V. and deHosson, J. Th. M., in Computer-Based Microscopic Description of the Structure and Properties of Materials, eds. Broughton, J., Krakow, W. and Pantelides, S. T., MRS Symposium Proc. vol. 63, (Materials Research Society, Pittsburgh, 1986), p. 137.Google Scholar
13. Methfessel, M., Phys. Rev. B 38, 1537 (1988); M. Methfessel, C. O. Rodriguez and O. K. Andersen, Phys. Rev. B 40, 2009 (1989).CrossRefGoogle Scholar