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arXiv · 1107.0059

Algorithm to compute the electric field gradient tensor in ionic crystals

J. J. Hernández·Gómez·V. Marquina·R. Gómez
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Abstract

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.

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J. J. Hernández, Gómez, V. Marquina, R. Gómez. 2011-06-30. Algorithm to compute the electric field gradient tensor in ionic crystals. https://arxiv.org/abs/1107.0059

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