Electronic Structure and the Properties of Metals. I. Formulation

Abstract

A method is formulated for the calculation from first principles of a variety of electronic and atomic properties of metals. The method depends upon three approximations: (1) the self-consistent-field approximation; (2) the assumption that the core states are the same as in the free atom; and (3) a perturbation solution, carried to second order, of the Hamiltonian matrix based upon orthogonalized plane waves. Only the last approximation distinguishes the method from more traditional band calculations; it is regarded as appropriate for the treatment of most polyvalent metals. The only experimental parameters which enter for a given metal are the atomic number and the atomic volume.