Skip to main content
×
×
Home

The Real-Space Multiple-Scattering Theory and the Electronic Structure of Grain Boundaries.

  • Erik C. Sowa (a1), A. Gonis (a1) and X. -G. Zhang (a2)
Abstract

We describe the recently developed real-space multiple-scattering theory (RSMST), which is designed for performing first-principles electronic-structure calculations of extended defects, such as surfaces and interfaces including atomic relaxations and with or without impurities, without using artificial periodic boundary conditions. We present the results of non-charge-selfconsistent RSMST calculations of the local electronic densities of states at twist and tilt grain boundaries in fcc Cu and bcc Nb, and report on progress towards the implementation of charge self-consistency and total-energy capabilities.

Copyright
References
Hide All
1. Merkle, K.L and Wolf, D., MRS Bulletin XV, 42 (1990).
2. Foiles, S. M. and Seidman, D. N., MRS Bulletin XV, 51 (1990).
3. Philpot, Simon R., Wolf, Dieter and Yip, Sidney, MRS Bulletin XV, 38 (1990).
4. Korringa, J., Physica 13, 392 (1947).
5. Kohn, W. and Rostoker, N., Phys. Rev. 94, 1111 (1954).
6. Zhang, X.-G., Gonis, A. and MacLaren, J. M., Phys. Rev. B. 40, 3694 (1989).
7. Zhang, X.-G. and Gonis, A., Phys. Rev. Lett. 62, 1161 (1989).
8. Moruzzi, V. L., Janak, J. F. and Williams, A. R., Calculated Electronic Properties of Metals (Pergamon Press, New York, NY, 1978).
9. Daw, M. S. and Baskes, M. I., Phys. Rev. B 29, 6443 (1984).
10. Foiles, S. M., Baskes, M. I. and Daw, M. S., Phys. Rev. B 33, 7983 (1986).
11. Sowa, Erik C., Gonis, A., Zhang, X. -O. and Foiles, S. M., Phys. Rev. B 40, 9993 (1989).
12. Harris, J., Phys. Rev. B 31, 1770 (1985).
13. Matthew, W. Foulkes, C. and Haydock, Roger, Phys. Rev. B 39, 12520 (1989).
14. Averill, F. W. and Painter, G. S., Phys. Rev. B 41, 10344 (1990).
15. Paxton, A. T., Methfessel, M. and Polatoglou, H. M., Phys. Rev. B 41, 8127 (1990).
16. Polatoglou, H. M. and Methfessel, M., Phys. Rev. B 41, 5898 (1990).
Recommend this journal

Email your librarian or administrator to recommend adding this journal to your organisation's collection.

MRS Online Proceedings Library (OPL)
  • ISSN: -
  • EISSN: 1946-4274
  • URL: /core/journals/mrs-online-proceedings-library-archive
Please enter your name
Please enter a valid email address
Who would you like to send this to? *
×

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed