Abstract
We propose an alternative approach for the analysis of the Mössbauer spectra of complex crystalline materials when the determination of the Mössbauer parameters from the only experimental data fails. This approach is based on first principle calculations of the electron density and electric field gradients at the nucleus based on the linearized augmented plane wave method. Results are given for tellurium and antimony compounds.
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Lippens, P.E., Jumas, J.C. & Olivier-Fourcade, J. Calculation of 121Sb and 125Te Mössbauer Spectra. Hyperfine Interactions 141, 303–308 (2002). https://doi.org/10.1023/A:1021263700419
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DOI: https://doi.org/10.1023/A:1021263700419