Understanding the Theoretic Study of Alkali Metal (Sodium, Na) Properties from Ab Initio Calculations

Abstract

Abstract We applied the first-principles calculations and examined the phonon dispersion, electronics band structure and mechanical properties of sodium. The usefulness of this method has been applied in determining the attribute of several metallic elements. Our results show that, the potential origin of the phonon oscillations arises from the existence of Fermi surface which emanates from the long range charge density. For Density of state, we observed sharp rise which is attributed to the conductivity of the Sodium electrons which combine both the s and p type electrons from Helium, hence the energy bands are fairly densely clustered and to some degree parallel. The calculated result of the heat capacity show a successive increase with raising temperatures starting from 0K and suddenly dropped to zero after attaining its peak at 300K. In general, the obtained results agrees with other theoretical and experimental data discussed in the literature.