Can I read Algorithm to Compute the Electric Field Gradient Tensor in Ionic Crystals on EtoBox?

Algorithm to Compute the Electric Field Gradient Tensor in Ionic Crystals by Hernández, J. J.; Gómez; Marquina, V.; Gómez, R. is a scholarly article available to read on EtoBox.

What is Algorithm to Compute the Electric Field Gradient Tensor in Ionic Crystals about?

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.

Author

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

Published

2011

Language

EN