Hyperfine interaction studies with181Ta and111Cd probes in thecompound Ti2Ag

Abstract

By using the time-differential perturbed angular correlation technique, the electric field gradients (EFG)at 181Hf/181Ta and111In/111Cd probe sitesin the MoSi2-typecompound Ti2Ag have been measured as a function of temperature in the range from 24 to1073 K. Ab initio EFG calculations have been performed within the frameworkof density functional theory using the full-potential augmented planewave+local orbitals method as implemented in the WIEN2k package. These calculationsallowed assignments of the probe lattice sites. For Ta, a single well-defined EFGwith 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 siteand the [2(a)4/mmm] Ag site.