APPLICATIONS OF A TIGHT-BINDING TOTAL-ENERGY METHOD FOR TRANSITION AND NOBLE-METALS - ELASTIC-CONSTANTS, VACANCIES, AND SURFACES OF MONATOMIC METALS

A recent tight-binding scheme provides a method for extending the resu lts of first-principles calculations to regimes involving 10(2)-10(3) atoms in a unit cell. The method uses an analytic set of two-center, n onorthogonal tight-binding parameters, on-site terms that change with the local environment, and no pair potential. The free parameters in t his method are chosen to. simultaneously fit band structures and total energies from a set of first-principles calculations for monatomic fe e and bcc crystals. To check the accuracy of this method we evaluate s tructural energy differences, elastic constants, vacancy formation ene rgies, and surface energies, comparing to first-principles calculation s and experiment. In most cases there is good agreement between this t heory and experiment. We present a detailed account of the method, a c omplete set of tight-binding parameters, and results for 29 of the alk aline-earth, transition, and noble metals.