New diluted magnetic semiconductor (BaK)(ZnMn)2As2: Electronic structure and magnetic properties

The electronic structures and magnetic properties of a new diluted magnetic semiconductor (BaK)(ZnMn)2As2 have been investigated using first-principles calculations. In this system, charges are doped via off-stoichiometry of (Ba2+,K+) substitutions, while spins by the isovalent (Zn2+,Mn2+) substitutions. The dependence of magnetic properties on Mn and K concentrations were studied and the optimized configuration was consistent with the experimental results. Our work demonstrated the key roles of the Mn doping and K doping in the developing of ferromagnetism and p-d coupling interaction was proposed as the origin of ferromagnetic coupling in this diluted magnetic semiconductor.