Algorithm to compute the electric field gradient tensor in ionic crystals
Materials Science
2012-04-04 v1
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.
Keywords
Cite
@article{arxiv.1107.0059,
title = {Algorithm to compute the electric field gradient tensor in ionic crystals},
author = {J. J. Hernández and Gómez and V. Marquina and R. Gómez},
journal= {arXiv preprint arXiv:1107.0059},
year = {2012}
}