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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.

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References

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