Abstract
Local order is studied in Mn-doped ternary semiconductors with chalcopyrite structure. We report the Mn K-edge X-ray absorption spectra detected by the high-energy-resolution fluorescence at the manganese Kβ emission line. The spectra are compared with the theoretical XANES calculated for different atomic sites by the real-space multiple-scattering approach and the finite difference method. The latter approach, being a non-muffin-tin method, gives a much better match to the near-edge spectra. However, no definite Mn site assignment has been reached. Spin selective examination of the pre-edge portion of the XANES indicates 3d5 configuration of Mn in all compounds studied. On the other hand, an effective spin derived from the Kβ emission spectra is between 2 and 2.5 due to the Mn-S bond covalency.
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