Augmented-Plane-Wave Calculation of the Total Energy, Bulk Modulus, and Band Structure of Compressed Aluminum

Abstract

This paper reports the results of self-consistent calculations on aluminum of the total energy, bulk modulus, and band structure by the augmented-plane-wave method. Using a Kohn-Sham free-electron exchange we calculate a 0°K equilibrium volume 5.8% greater than observed and a compressibility too large by 16%. We find that a free-electron exchange factor of 0.713±0.01 would predict the correct 0°K equilibrium density.