First-principles calculation on the magnetic and electronic properties of iron sulfur compound

The magnetic structure and electronic properties of Ba4Fe2I5S4 have been studied by the full potential linearized augmented plane wave (FP-LAPW) method. We calculate non-magnetic, ferromagnetic, ferrimagnetic, and antiferromagnetic states of Ba4Fe2I5S4. Within GGA+U methods, Ba4Fe2I5S4 is ferrimagnetic with 2μB2μB magnetic moment in the ground state. Two kinds of ferrimagnetic states have almost the same energy, which indicates interchain exchange coupling interaction is much weaker than intrachain exchange coupling interaction and the distance of Fe–Fe ion interchain is much larger than the distance intrachain. The electronic structure results show a half-metallic property in this kind of iron sulfur compound.

► We study ferromagnetic, ferrimagnetic, and antiferromagnetic states of Ba4Fe2I5S4.
► Ba4Fe2I5S4 is ferrimagnetic with 2μB2μB magnetic moment in the ground state.
► Ba4Fe2I5S4 is half-metal in the ground state.
► The coupling between Fe–Fe ions interchain is much weaker than the intrachain.
► We give the total DOS for four magnetic ordering.