Impurity Effect on Charge and Spin Density in α-Fe - Comparison between Cellular Model, Ab Initio Calculations and Experiment |
| A. Błachowskia and U.D. Wdowikb
aMössbauer Spectroscopy Division, Institute of Physics, Pedagogical University, Podchorążych 2, PL-30-084 Kraków, Poland bApplied Computer Science Division, Institute of Technology, Pedagogical University, Podchorążych 2, PL-30-084 Kraków, Poland |
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| The influence of the impurity substituted on the regular site in the BCC α-Fe on charge and spin density on the adjacent iron nuclei has been studied by the ab initio method within framework of the full-potential linearized augmented plane-wave formalism applying density functional theorem. Results were correlated with the phenomenological cellular atomic model of Miedema and van der Woude and with the Mössbauer spectroscopy experimental data. |
| DOI: 10.12693/APhysPolA.119.24 PACS numbers: 75.50.Bb, 31.15.A-, 76.80.+y |