Abstract
The various charge states of the zinc vacancy in zinc selenide are investigated. Particular attention is paid to the ground state of V Z n . To this end, the shifts of the vacancy levels upon symmetrical, tetragonal and trigonal distortions are calculated with a tight-binding hamiltonian; the response of the lattice to these displacements is calculated in a lattice dynamic approximation. By energy minimisation, we find that a combination of distortions of trigonal symmetry is more stable than the distortion of tetragonal symmetry. The gain in energy calculated with our tight-binding hamiltonian seems nevertheless underestimated. Our results are discussed in the light of experimental and theoretical results.
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