Structural, elastic, electronic and magnetic properties of Fe

We report first principle calculations on the structural, electronic and magnetic properties of antiperovskite Fe3AC; A = Al, Ga and In. Calculations show that these compounds are more stable in the magnetic states, the estimated equilibrium lattice parameters (a and V) are in agreement with the experimental data. From the single crystal elastic constants, the polycrystalline elastic moduli is estimated. Similar to previous studies on carbides antiperovskite, these compounds are good electrical conductors. The analysis of the total and partial densities of states shows that the conductivity is assured by d electrons of the transition metal atoms. The magnetic character in these compounds is mainly related to the spin polarization of Fe-d electrons. The magnetic moment per unit formula is found to decrease from 3.52 μB to 3.06 μB corresponding to Fe3InC and Fe3AlC respectively