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Pressure dependence of the isomer shifts in Gd2Fe17: An ab initio calculation |
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| Affiliation: | 1. Łukasiewicz Research Network, Institute of Non-Ferrous Metals Division in Poznan, Central Laboratory of Batteries and Cells (CLAiO), Poznan, Poland;2. Poznan University of Technology, Institute of Chemistry and Technical Electrochemistry, Poznan, Poland;3. Institute of Materials Research and Quantum Engineering, Poznan University of Technology, Poland |
| Abstract: | The geometrical and chemical effects of interstitial doping on the average isomer shifts in the systems Gd2Fe17C3 and Gd2Fe17N3 are studied within the framework of the local density approximation using the linear-muffin-tin-orbital method in the atomic-sphere approximation. The sensitivity of the results on the details of the calculation is discussed. It is shown that it is not possible to extract reliable information on the geometrical effect of volume expansion upon interstitial doping of such system on the average isomer shifts by experiments on non-doped samples under compression. |
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