Spin-polarized antiferromagnetic CaCoSO single crystal: First-principles study

Comprehensive spin-polarized calculations were performed for the recently synthesized antiferromagnet CaCoSO single crystal. The calculations show that the spin-up (-down) channels exhibit a direct energy band gap Γv- Γc (Kv-Kc) of about 2.187 (1.187) eV and the spin-polarized antiferromagnet CaCoSO single crystal exhibits an indirect energy band gap (Γv- Kc) of about 0.4 eV.225