TRANSFERABLE TOTAL-ENERGY PARAMETRIZATION FOR METALS - APPLICATIONS TO ELASTIC-CONSTANT DETERMINATION

In this work we present a method of fitting augmented-plane-wave energ y bands and total-energy results for the fcc and bcc structures to a n onorthogonal tight-binding Hamiltonian from which the sum of the eigen values is derived, and to a simple pair potential that is designed to account for all the other terms of the total-energy expression. We hav e applied this method to calculate the elastic constants of the metals Rh, Pd, Ta, Ir, and Au, avoiding the expensive first-principles calcu lations of the distorted structures. We obtained very good agreement w ith both first-principles local-density-functional-theory calculations and experiment.