Abstract
The magnetic structure and electronic properties of Ba 4Fe 2I 5S 4 have been studied by the full potential linearized augmented plane wave (FP-LAPW) method. We calculate non-magnetic, ferromagnetic, ferrimagnetic, and antiferromagnetic states of Ba 4Fe 2I 5S 4. Within GGA+U methods, Ba 4Fe 2I 5S 4 is ferrimagnetic with 2 μ B 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.
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