Cálculo estructural y bandas de energía de las fases hcp y fcc del magnesio

In this work we determine the principal structural parameters, the energy bands and the density of states of the two more probable Mg structures. The calculation is done from first principles based on the Density Functional Theory and within the Generalized Gradient Approximation. The results evidence that hcp is the more stablest phase and their calculated lattice parameters a and c are in agreement between 1 % with the ones reported experimentally. The difference between equili- brium cohesion's energy of hcp and fcc structures is smallest of 0.1 Ry. The band energy structure and density of states allow seeing clearly the metallic behavior for the two Mg crystalline structu- res studied.