Ab initio study of hyperfine interaction parameters in C14 Hf and Zr Laves-phase compounds
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Using ab initio density-functional theory approach the electric field gradients (EFGs) and hyperfine magnetic fields (HMFs) for the isostructural C14 Laves-phase compounds HfCr(2), HfFe(2), HfMn(2), ZrCr(2), and ZrMn(2) are calculated and compared with the available experimental data from time differential perturbed angular-correlation (TDPAC) spectroscopy. In addition, supercell calculations of the hyperfine interaction parameters at the nucleus of the substitutional Ta impurity are used to elucidate the role played by the Ta probe in the TDPAC measurements of Hf and Zr C14 Laves phases and solve the controversy related to the origin of the HMF in the C14 HfFe(2) compound.
Keywords:ab initio calculations / chromium alloys / density functional theory / hafnium alloys / hyperfine interactions / impurities / iron alloys / manganese alloys / Mossbauer effect / perturbed angular correlation / zirconium alloys
Source:Physical Review B: Condensed Matter and Materials Physics, 2009, 79, 17
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