SELF-CONSISTENT FIELD MODEL FOR CONDENSED MATTER

A model for condensed matter is described in which the ions surrounding a particular atom are replaced by a positive charge distribution which is constant outside of a sphere containing the atom and zero inside. The orbital functions, both bound and free, are obtained as solutions of the Dirac equation and are used to self-consistently determine the potential function. In order to obtain the desired equation-of-state data from the calculations, three different and somewhat arbitrary prescriptions are used to separate quantities pertaining to the atom from those of the electron gas in which it is imbedded. Results are shown for 14 elements, including the 5d transition metals, in the neighborhood of normal solid density. Equation-of-state data for nickel, copper, and zinc are also given and are compared with experiment. © 1979 The American Physical Society.