Electronic and magnetic properties of Mn-doped BeSiAs2 and BeGeAs2 compounds

The structural, electronic and magnetic properties of BeSiAs2 and BeGeAs2 chalcopyrite ternary compounds doped with manganese were investigated by means of ab initio calculations. It was found that substitution of Be atoms by Mn increases the lattice constants of both compounds that provide acceptable mismatch with conventional Si, Ge and GaAs substrates. In spite of the increase of the spin polarization upon doping, both compounds possess antiferromagnetic (AFM) ordering with the impurity in the group II position whereas ferromagnetic (FM) ordering is obtained in the case of an impurity in the group IV position.