First-principles calculations in processing of nuclear resonance spectra AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2010.05.016

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Some nuclear resonance experiments are reconsidered using comparison with first-principles calculations. The general problem of processing of spectra and further interpretation of parameters obtained is discussed. The parameters of hyperfine interaction for systems Fe5SiC, Fe–Si, Fe–Al and a multilayer system Fe9/Cr5 are calculated. Typical mistakes in processing of Mossbauer or NMR spectra and estimation of local atomic properties are revealed.