Theoretical search for half-metallic material: Y MnS3

Half-metallic material, perovskite sulfide Y MnS3, is theoretically discovered. Our calculated results show that the ground state is the ferromagnetic state with a high estimated Curie temperature of about 869 K, and the ground-state structure exhibits Pm3m space group with no Jahn–Teller distortion. The ferromagnet behaves as half-metal with an energy gap of 1.30 eV at the Fermi level in the down-spin band. Additionally, Mn ions are in the high-spin state with the chemical valence state of Mn3+.

► Y MnS3 is theoretically discovered as a ferromagnetic half-metallic material.
► Y MnS3 has a high estimated Curie temperature of about 869 K.
► The ground-state structure exhibits Pm3m space group with no Jahn–Teller distortion.