Investigations on magnetic properties of p-type ferromagnetic (Ca, Na)(Zn, Mn)2As2

Abstract Electronic structure and magnetic properties of (Ca, Na)(Zn, Mn)2As2 system were discussed by the first-principle calculations. Both Mn-doped and Mn/Na-codoped CaZn2As2 systems were magnetic. And the Mn-doped CaZn2As2 system was relatively stable in contrast with the Mn/Na-codoped CaZn2As2 system. The magnetic moments were mainly attributed to the d orbitals of Mn atoms, while the hole carriers were generated by the (Ca2+, Na+) substitutions. The p-d hybridization-mediated coupling interaction was suggested to understand the origin of ferromagnetism of (Ca, Na)(Zn, Mn)2As2 system.