Electric field gradients at Ta in Zr and Hf inter-metallic compounds

Abstract Here we calculate the electric field gradient (EFG) at the nucleus of the substitutional Ta impurity site in Zr 2 T and Hf 2 T (T=Cu, Ag, Au, and Pd) C11 b inter-metallic compounds. We use the ab initio FP-LAPW method as embodied in the Wien97 code in a super-cell approach and include lattice relaxations around the impurity. Our results are compared with EFG values inferred from measurements of the quadrupole coupling constants at the 111 Ta probe in these compounds performed with the time differential perturbed angular correlation (TDPAC) technique. We also performed EFG calculations for the pure inter-metallic compounds. Through the comparison of theoretical and experimental EFGs in these cases, we elucidate the role played by the Ta probe in the TDPAC measurements of Hf and Zr compounds. Our results show that, although the EFGs at the Hf site are very similar to the EFGs at the Ta impurity, there is no direct correlation between the Zr and Ta EFGs.