Propiedades estructurales y electrónicas de la fase cúbica simple del boro

In this work we report calculations of the cohesive energy in function of volume, within the density functional theory formalism, in order to find the optimum crystallographic parameter of Boron in its simple cubic phase. We found a cohesive energy Eo =-0.389 Ry, a lattice parameter a =1.880 A and a bulk modulus Bo=2.290 Mbar. These values are in agreement beside 1% with others reported by first-principles methods. Bands structure diagram confirmed that the simple cubic phase of Boron has a conductor behavior. From the density of states, it was concluded that both s and p orbitals contributed to the metallic character of this phase around Fermi level.