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Hartree-Fock Cluster Computations for Ionic Crystals

Published online by Cambridge University Press:  25 February 2011

J. M. Vail  and
R. Pandey
J. M. Vail
Affiliation:
Department of Physics, University of Manitoba, Winnipeg MB R3T 2N2, Canada.
R. Pandey
Affiliation:
Department of Physics, University of Manitoba, Winnipeg MB R3T 2N2, Canada.
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Abstract

The ICECAP code is applied to charged and uncharged color centers in alkali halides and alkaline-earth oxides, to test the usefulness of complete-cation pseudopotentials for reproducing the cluster boundary conditions. The physical model includes consistency up to electrostatic octupole order between the Hartree-Fock cluster and the surrounding infinite shell-model lattice. The total energy of the system is determined variationally, including distortion and polarization of the cluster and lattice, and LCAO-MO gaussian-localized cluster wave functions. Electronic states with the lattice unrelaxed are also analysed, yielding color-center optical transition energies. Furthermore, consistency between quantum (cluster) and classical (shell-model) descriptions of the perfect lattice is tested.

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 63: Symposium R – Computer-Based Microscopic Description of the Structure and Properties of Materials , 1985 , 247
Copyright
Copyright © Materials Research Society 1986

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References

REFERENCES

1. Harding, J.H., Harker, A.H., Keegstra, P.B., Pandey, R., Vail, J.M., and Woodward, C., Physica 131 B+ C, 151 (1985).Google Scholar
2. Norgett, M.J., Harwell Report No. AERE-R.7650 (1974).Google Scholar
3. Kunz, A.B., Michigan Technological University, unpublished.Google Scholar
4. Keegstra, P.B. and Kunz, A.B., unpublished.Google Scholar
5. Kunz, A.B. and Klein, D.L., Phys. Rev. B 17, 4614 (1978).Google Scholar
6. Vail, J.M., Harker, A.H., Harding, J.H., and Saul, P., J. Phys. C: Solid State Physics, 17, 3401 (1984).Google Scholar
7. Sangster, M.J. and Stoneham, A.M., Phil, Mag. B 43, 597 (1981).Google Scholar
8. Catlow, C.R.A., Diller, K.M., and Norgett, M.J., J. Phys. C: Solid State Physics, 10, 1395 (1977).CrossRefGoogle Scholar
9. Topiol, S., Moskowitz, J.W., Melius, C.F., Newton, M.D., and Jafri, J., Courant Institute of Mathematical Sciences Report COO-3077–105, New York University (1976).Google Scholar
10. Bachelet, G.B., Hamann, D.R., and Schl~ter, M., Phys. Rev. B 26, 4199 (1982).Google Scholar
11. Gaussian Basis Sets for Molecular Calculations, edited by Huzinaga, S. (Elsevier, New York, 1984).Google Scholar
12. Woodward, C. and Keegstra, P., unpublished.Google Scholar
13. Henderson, B. and King, R.D., Phil. Mag. 13, 1149 (1966).Google Scholar
14. Chen, Y., Kolopus, J.L., and Sibley, W.A., Phys. Rev. 186, 865 (1969).Google Scholar
15. Hughes, A.E., Pooley, D., and Runciman, W.A., Harwell Report No.AERE-R.5604 (1967).Google Scholar
16. Podini, P. and Spinolo, G., Solid State Commun. 4, 263 (1966).Google Scholar