Electronic and Magnetic Properties of the Wurtzite Solid Solution Mn:ZnSeS.

The the structural, electronic, and magnetic characteristics of the ZnSeS solid solution with manganese impurity have been evaluated within the DFT using the hybrid exchange-correlation functional PBE0. The structure of this solid solution was determined in two stages. At the first step the internal coordinates of atoms are optimized, and at the second one the lattice parameter relaxation, including reoptimization of internal coordinates, were done. Further, after the introduction of Mn substitution impurity, electronic energy spectra and the electronic DOS were obtained. Significant changes in parameters of the electronic structure and magnetic properties caused by the manganese impurity were found. It was established that the doped solid solution Mn:ZnSeS is a semiconductor for both electron spin polarizations. [ABSTRACT FROM AUTHOR]