Topologically appropriate coordinates for (V z z , η) joint probability distributions

Abstract

Inhomogeneous broadening (IHB) of hyperfine interactions in materials arises from a distribution of electric field gradients (EFGs) due to randomly distributed defects contributing non-uniformly to the EFG at probe sites. Hyperfine experiments reflect the inhomogeneous distribution of defects through the joint probability distribution function (PDF) of Vzz and η determined by the defect concentration, crystal structure, and defect sites in the crystal. Czjzek showed how to choose coordinates in the (Vzz, η) plane that are consistent with the physical constraints and ordering convention for these EFG parameters. Here we show how to transform to a new set of coordinates that decreases the distortion inherent in Czjzek’s representation. These new coordinates allow one to express the joint PDF for random distributions of defects in a form reasonably approximated by the product of two independent marginal distributions. This paper focuses on these topologically appropriate coordinates, with simple examples drawn from Czjzek’s work and from our simulations of point defects in cubic lattices as well as random amorphous distributions of defects. Detailed simulations have been carried out for IHB in cubic structures and point charge models relevant to perturbed angular correlation (PAC) experiments.