Algorithm to compute the electric field gradient tensor in ionic crystals

Details Algorithm to compute the electric field gradient tensor in ionic crystals Algorithm to compute the electric field gradient tensor in ionic crystals

2011-06-30

arxiv.org/abs/1107.0059v1

Rev. Mex. F\'is. 58 (2012) 13-18

Physics

Condensed Matter

Materials Science

Scientific paper

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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