Hm. Petrilli et al., STUDY OF THE EFG TRENDS IN ZR2T (T=FE, CO, NI) INTERMETALLIC COMPOUNDS, Zeitschrift fur Naturforschung. A, A journal of physical sciences, 51(5-6), 1996, pp. 537-543
We use the linear muffin-tin orbital formalism, in the atomic sphere a
pproximation, to investigate the trends of the electric field gradient
(EFG) at the nucleus for the non-equivalent sites in Zr2T (T = Fe, Co
and Ni) intermetallic compounds. As all those compounds crystallize i
n the same C16 crystallographic structure, they offer a rare opportuni
ty to investigate electronic structure effects coming from transition
metals on the EFG at Zr site. Those results are compared with EFG valu
es obtained from quadrupole coupling constant measurements performed w
ith the time differential perturbed angular correlation (TDPAC) techni
que, using the Ta-181 probe.