Half-metallic antiferromagnetic in Mn2ZnCa

Based on the first-principle calculations within density functional theory of electronic structure, we propose that the CuHg2Ti-type intermetallic ternary compound Mn2ZnCa is strong candidate for half-metallic (HM) antiferromagnet (AFM), the HM-AFM nature in Mn2ZnCa originates from d–d orbital hybridization. We also find that the Fermi level just locates in the gap of spin-down states, and the HM properties of Mn2ZnCa is kept within the wide range of 5.91 and 6.60 Å where exhibit perfect 100% spin polarization of the conduction electrons. Our investigations also indicate the atom coordination surroundings have a great influence on the electron structure.