Electronic structure of Li3FeN2, a nearly half-ferromagnetic metal?

The electronic structure and magnetic properties of crystalline Li3FeN2 were studied by a first-principles method. It is shown that Li3FeN2 is nearly a half metal with a large degree of spin polarization at the Fermi level. The calculated Fe moment of 1.49μB is in good agreement with the measured value. It is also shown that the ferromagnetic interaction is along the one-dimensional chain of Fe atoms, modified by the large degree of polarization of the Li ions. Based on the analysis of the spin-polarized band structure and the density of states, it is argued that a genuine half metal in the ternary Fe nitride compounds may be possible.