TIGHT-BINDING TOTAL-ENERGY METHOD FOR TRANSITION AND NOBLE-METALS

A general tight-binding total-energy (TBTE) method is presented that a ccurately predicts energy differences caused by small perturbations su ch as those occurring in tie evaluation of elastic constants and phono n spectra as well as energy differences from large changes in structur e such as structural energy differences, equations of state, and defec t energies. Unlike other quantitative TBTE models, no pair potential i s required. In addition, we only fit to the band structure and total e nergies obtained from fee and bcc first-principles calculations, altho ugh we could fit to other data as needed. We have applied the method t o 11 transition and noble metals and obtained elastic constants, phono n spectra, and vacancy formation energies in very good agreement with both local-density theory and experiment.