An x-ray emission and density functional theory study of the electronic structure of Zn1−xMnxS

Mn 3d electronic states in the dilute magnetic semiconductor Zn1−x MnxS (x = 0.1–0.3) are studied using soft x-ray emission (XES) measurements and density functional theory (DFT). Mn L2,3 emission spectra of Zn1−x MnxS (x = 0.1–0.3) suggest that the Mn impurities do not form clusters in the host ZnS lattice, in agreement with previous models. A shift in the position of a Mn L3 XES feature suggests a change in the nature of the hybridization between the Mn 3d3/2 and S 3p states as a function of x. Our DFT calculations reproduce the weak interatomic exchange interaction, as well as the strong intra-atomic exchange splitting that is expected from observations of Zeeman splitting in such materials. 1