Formula omitted] and [formula omitted] nitrides bands structure and theoretical determination of bulk modulus

Abstract

With the evolution of material science there was some technological evolution as well as the need of finding new links which could be applied to diverse areas of knowledge. Thus, in this article, we study nitrides bands structures which contain boron, in two different stoichiometries Fe 3 BN and B 4 N . The choice of these compounds is meant to plan new links and to understand nitrides fundamental state properties facing these new crystalline structures. In order to resolve the compound band structure we used the method of linear Muffin Tin orbital (LMTO), with atomic sphere approximation (ASA). By using this method we obtained the energy of formation as a function of the lattice parameter as one of the results. We find the equilibrium lattice parameter of 6.9755 a.u., for the Fe 3 BN nitride, and in B 4 N , we have 6.8589 a.u. We also discuss in this article the charge transference between sites and the influence of pressure on the compound properties, as well as the Bulk modulus that is 239.82 GPa for Fe 3 BN and 105.48 GPa for B 4 N . We show the behaviour of the density of states (DOS) of the new band structure found for the proposed crystalline structure Fe 3 BN , in which the B atom replace the Fe atom in the corner of the structure γ ′ - Fe 4 N .