Theory Department
Max Planck Institute of Microstructure Physics
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Wilks, R. G., Kurmaev, E. Z., Sandratskii, L. M., Postnikov, A. V., Finkelstein, L. D., Surkova, T. P., Lopez-Rivera, S. A., Moewes, A.

An X-ray emission and density functional theory study of the electronic structure of Zn1−xMnxS
Journal of Physics: Condensed Matter 18, (46),pp 10405-10412 (2006)
Mn 3d electronic states in the dilute magnetic semiconductor Zn1−xMnxS (x=0.1-0.3) are studied using X-ray emission (XES) measurements and density functional theory (DFT). Mn L2,3 emission spectra of Zn1−xMnxS (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 MnL3 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.

TH-2006-38