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Half-Metallic Electronic Structures of Thiospinels

We have investigated electronic and magnetic properties of the thiospinel systems of A B 2 S 4 type ( A , B : transition metals), using the linearized muffin-tin orbitals (LMTO) bands method both in the local-spin-density approximation (LSDA) and the LSDA incorporating the Coulomb correlation interaction U (LSDA+ U ) scheme. The orbital ordering in FeCr 2 S 4 and the half-metallic property in its metallic phase are demonstrated based on the LSDA+ U electronic structures. The orbital magnetic moment is obtained by taking into account the spin–orbit interaction. We have also explored the possibility of fabricating half-metallic antiferromagnets (HM-AFMs) in thiospinel systems, which are non-magnetic metals but their conduction electrons are 100% spin-polarized.