Algorithm to compute the electric field gradient tensor in ionic crystals

J. J. Hernández Gómez, V. Marquina, R. W. Gómez

Resumen


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.

Palabras clave


Electric field gradient; quadrupolar splitting; M¨ossbauer spectroscopy; algorithm and numerical computation; asymmetry parameter; crystallographic lattices

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