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First principle calculations of isolated band in half metallic intermediate band materials

Our goal in this work for these different systems is to present accurate calculations of band diagrams and density of states (DOS) showing half metallic intermediate band. We use different ab-initio self-consistent computed codes as ABINIT, SIESTA, CASTEP and VASP within the DFT method, using in all cases both the local density (LDA) and the generalized gradient correction (GGA) approximations for the exchange and correlation potential.