Abstract

MARQUINA, V  and  GOMEZ, R.W.. Algorithm to compute the electric field gradient tensor in ionic crystals. Rev. mex. fis. [online]. 2012, vol.58, n.1, pp.13-18. ISSN 0035-001X.

A simple algorithm and a computational program to numerically compute the electric field gradient and the concomitant quadrupolar nuclear splitting is developed for an arbitrary ionic crystal. The calculations are performed using a point charge model. The program provides three different ways for the data input: by Bravais lattices, by lattice parameters, or by introducing any spatial structure. The program calculates the components of the electric field gradient, the asymmetry parameter and the quadrupolar splitting for a given number of nearest neighbors with respect to the nuclear charge as origin. In addition, the program allows the use of different Sternheimer antishielding factors.

Keywords : Electric field gradient; quadrupolar splitting; Mossbauer spectroscopy; algorithm and numerical computation; asymmetry parameter; crystallographic lattices.