Applications of a tight-binding total-energy method for transition and noble metals: Elastic constants, vacancies, and surfaces of monatomic metals.

Abstract

A recent tight-binding scheme provides a method for extending the results 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, nonorthogonal tight-binding parameters, on-site terms that change with the local environment, and no pair potential. The free parameters in this method are chosen to simultaneously fit band structures and total energies from a set of first-principles calculations for monatomic fcc and bcc crystals. To check the accuracy of this method we evaluate structural energy differences, elastic constants, vacancy formation energies, and surface energies, comparing to first-principles calculations and experiment. In most cases there is good agreement between this theory and experiment. We present a detailed account of the method, a complete set of tight-binding parameters, and results for 29 of the alkaline-earth, transition, and noble metals. \textcopyright{} 1996 The American Physical Society.