Algorithm to compute the electric field gradient tensor in ionic crystals

TL;DR

This paper presents a straightforward computational algorithm and program to calculate the electric field gradient tensor in ionic crystals using a point charge model, accommodating various data input methods and including Sternheimer factors.

Contribution

It introduces a novel, flexible algorithm and software for efficiently computing electric field gradients in ionic crystals with customizable parameters.

Findings

Accurately computes electric field gradient components.

Provides multiple data input options for crystal structures.

Includes adjustable Sternheimer antishielding factors.

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.