Self-Consistent Energy Bands and Cohesive Energy ofγ−FeUsing Two Forms of the Warped-Muffin-Tin Potential

Abstract

We recently reported that, using a self-consistent warped-muttin-tin potential which was a straightforward generalization of the ordinary muffin-tin potential, we were unable to obtain a negative cohesive energy for $\gamma -\mathrm{F}\mathrm{e}$. We here report that by using another self-consistent warped-muffin-tin potential which is more akin to the true crystal potential, we obtain a negative cohesive energy and shifts in band gaps of almost ½ eV.