The Bloch enhancement factor α(kf) of the electric field gradient has been evaluated for the half-filledd-core Fe host metal and completely filledd-core Cu host metal in single orthogonalized plane wave (OPW) approximation. For this purpose the radially-dependent antishielding factors,γ(r) have been calculated in non-orthogonal Hartree-Fock perturbation theory (NHFPT). The results show that the contributions of antishielding to α(kf) from the plane wave-plane wave part and the core part of the OPW state are individually large but opposite in sign and thereby lead to partial cancellation. The net effect of antishielding on α(kf) is found to be − 5.6% in Fe and 14% in Cu.
Volume 96, 2022
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