Interaction of a Polarizable Potassium Chloride Crystal with a Valence-Band Hole

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Abstract
The interaction of a valence-band hole with a potassium chloride crystal, when crystal-hole correlations are considered, is studied by variational means. Initially a crystal trial wave function is constructed which allows for the ionic polarizability of the crystal by means of a correlation between the crystal configuration and the motion of the hole. The expectation value of the Hamiltonian operator for the crystal is found by integrating over both electronic and nuclear coordinates. The necessary matrix elements of the electronic energy operators are taken from a previous calculation by Howland. The total energy expectation is minimized with respect to a single parameter in the wave function that measures the hole-lattice correlation. One finds that the valence bands obtained when the crystal lattice is treated as rigid become completely flat, a result which implies that the hole is self-trapped.

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