Ferromagnetic origin of Na and Mn codoped CaZn2As2 diluted magnetic semiconductor: A first-principles study

详细

We have investigated the electronic structure and magnetic properties of Na and Mn codoped CaZn₂As₂ using density functional theory within the generalized gradient approximation (GGA)+U schemes. We have shown that the ground state magnetic structure of Mn-doped CaZn₂As₂ is antiferromagnetic while holemediated Zener’s p–d exchange is responsible for the origin of ferromagnetism of Na and Mn codoped CaZn₂As₂.