Some calculated contributions to the electric field gradient in nontransition metals

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Abstract
The electric field gradient (EFG) at a nucleus in the metals Be, Mg, Zn, Cd, In and Ga (both alpha and beta forms) has been calculated. Model potential theory has been used to represent the conduction electron distribution external to the ion core at whose nucleus the EFG is calculated. For the metals Be and Mg the local conduction electron effects have been obtained by orthogonalising the model wavefunctions to the occupied core states. The effect of the nuclear electric quadrupole moment (EQM) perturbing the conduction electrons has also been considered and the effect of self-consistently obtaining conduction electron and distorted core electron states has been discussed. The conduction electrons external to the core are found to produce an EFG which partly screens the ionic contribution. A large contribution is obtained from the orthogonalisation terms, substantially improving the agreement with experiment for Mg. The effect of including the nuclear EQM perturbation of the conduction electrons is found to be of the order of 10% of the calculated total EFG for Be and Mg.