Theory of electric field gradients in metals

Abstract

An expression for the electric field gradient (EFG) at a nucleus in a metal is obtained by constructing an antishielding theory specifically for the metallic situation. By being constructed on an energy basis the theory is able to clarify the interpretation of the conduction electron contributions to the total EFG. The expression obtained for the total EFG contains not only the familiar antishielding factors gamma infinity and gamma (r) but also a new radial dependent factor which is in a sense the dual of gamma (r). The traditional expression for the total EFG in metals is revealed as an extreme simplification and possible improvements in practical calculations are suggested.