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Hyperfine interaction studies with 181Ta and 111Cd probes in the compound Ti2Ag

By using the time-differential perturbed angular correlation technique, the electric field gradients (EFG) at 181Hf/181Ta and 111In/111Cd probe sites in the MoSi2-type compound Ti2Ag have been measured as a function of temperature in the range from 24 to 1073 K. Ab initio EFG calculations have been performed within the framework of density functional theory using the full-potential augmented plane wave+local orbitals method as implemented in the WIEN2k package. These calculations allowed assignments of the probe lattice sites. For Ta, a single well-defined EFG with very weak temperature dependence was established and attributed to the [4(e)4mm] Ti site. For 111Cd probes, two of the three measured EFGs are well defined and correlated with substitutional lattice sites, i.e. both the [4(e)4mm] Ti site and the [2(a)4/mmm] Ag site.