%0 Journal Article
%T Algorithm to compute the electric field gradient tensor in ionic crystals
%A J.J. Hern¨¢dez-G¨®mez
%A V. Marquina
%A R.W. G¨®mez
%J Revista mexicana de f¨ªsica
%D 2012
%I Sociedad Mexicana de F¨ªsica
%X 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.
%U http://www.redalyc.org/articulo.oa?id=57023526003