Bandstructure of Mg and the effect of correlation

Abstract

The detailed bandstructure of Mg having the HCP lattice structure has been calculated using the KKR method for the three different potentials V_s, V_H and V_vs. The potential V_s includes only the exchange part through Slater's formula whereas the other two potentials V_H and V_vs include exchange as well as correlation. The energy bands, density of states, electronic specific heat, magnetic susceptibility and Fermi surface cross sections are calculated for all the three potentials and compared with the experimental data. The results show that the potentials which include both exchange and correlation are in better agreement with the experimental values. However the results obtained with the potential V_s may still be considered reliable and do not lead to any violent disagreement with the experimental values.