Skip to main content Accessibility help

A Multi-Atom, Self-Consistent, Relativistic Kkr Electronic Structure Program: Numerical Aspects and Applications

  • G. Y. Guo (a1) and W. M. Temmerman (a1)


A KKR program for self-consistent electronic structure and total energy calculations of complex solids has been developed. This program has been used to study structural, electronic and magnetic properties of a number of solids. In this paper, we give a description of several numerical techniques used in this KKR program which might be of use to other practitioners. We also present some results obtained using this program: c/a ratio of hexagonal Y, elastic constants of Mo, TiC and MgO, and static spin susceptibility of Pd.



Hide All
1. Korringa, J., Physica 13, 392 (1947): W. Kohn and N. Rostoker, Phys. Rev. 94, 1111 (1954)
2. Moruzzi, V. L., Janak, J. F. and Williams, A. R., Calculated Electronic Properties of Metals (Pergamon, Oxford, 1978)
3. see, Alloy Phase Stability, edited by Stocks, G. M. and Gonis, A. (Kluwer, Dordrecht, 1989)
4. Newton, R. G., Phys. Rev. Lett. 65, 2031 (1990) and references therein.
5. Lovatt, S. C., Gyorffy, B. L. and Guo, G. Y., (This Proceedings) and references therein.
6. Ham, F. S. and Segall, B., Phys. Rev. 124, 1786 (1961)
7. e.g., Segall, B., Phys. Rev. 105, 108 (1957); J. S. Faulkner, Phys. Rev. B 19, 6186 (1979); P. E. Mijnarends and L. P. L. M. Rabow, J. Phys. F 16, 483 (1986)
8. Mijnarends, P. E. and Bansil, A., J. Phys. C. M. 2, 911 (1990)
9. Avoird, A. Van, Liebmann, S. P. and Fassaert, D. J., Phys. Rev. B 10, 1230 (1974)
10. Davis, H. L., in Computational Methods in Band Theory, edited by Marcus, P. M., Janek, J. F. and Williams, A. R. (Plenum, New York, 1971)
11. Temmerman, W. M. and Szotek, Z., Comp. Phys. Rep. 5, 173 (1987)
12. Hubbard, J. and Mijnarend, P. E., J. Phys. C 5, 2323 (1972)
13. Temmerman, W. M., Sterne, P. A., Guo, G. Y. and Szotek, Z., Molecular Simulation 4, 153 (1989)
14. Yamashita, J. and Asano, S., J. Phys. Soc. Japan 52, 3506 (1983)
15. Chelikowsky, J. R. and Louie, S. G., Phys. Rev. B 29, 3470 (1984)
16. Ginatempo, B., Guo, G. Y., Temmerman, W. M., Staunton, J. B. and Durham, P. J., Phys. Rev. B 42, 2761 (1990)
17. Guo, G. Y., Ebert, H., Temmerman, W. M., Schwarz, K. and Blaha, P., Solid State Commun. 52, 121 (1991)
18. Koelling, D. D. and Harmon, B. N., J. Phys. C 10, 3107 (1977)
19. Onodera, Y. and Okazaki, M., J. Phys. Soc. Japan 21, 1273 (1966)
20. Temmerman, W. M., 1985 (unpublished)
21. Simmons, G. and Wang, H., Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook (M. I. T.Press, London, 1971); K. Y. Sumino, O. L. Anderson and I. Suzuki, Phys. Chem. Minerals 9, 38 (1983).
22. Jarlborg, T. and Freeman, A. J., Phys. Rev. B 23, 3577 (1981)
23. Winter, H., Stenzel, E., Szotek, Z. and Temmerman, W. M., J. Phys. F 18, 485 (1988)

A Multi-Atom, Self-Consistent, Relativistic Kkr Electronic Structure Program: Numerical Aspects and Applications

  • G. Y. Guo (a1) and W. M. Temmerman (a1)


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