# Polytypism in the ground state structure of the Lennard-Jonesium

## TL;DR

This paper systematically investigates the stability of various polytypic structures in Lennard-Jones materials, revealing that the ground state can differ from traditional fcc or hcp structures depending on pressure and potential truncation.

## Contribution

It provides a comprehensive analysis of nineteen structures, highlighting the influence of pressure, cutoff, and potential parameters on the ground state configurations.

## Key findings

- Polytypic sequences can be more stable than fcc or hcp under certain conditions.
- Ground state structures depend strongly on potential truncation methods.
- Different polytypes emerge as stable configurations based on pressure and cutoff choices.

## Abstract

We present a systematic study of the stability of nineteen different periodic structures using the finite range Lennard-Jones potential model discussing the effects of pressure, potential truncation, cutoff distance and Lennard-Jones exponents. The structures considered are the hexagonal close packed (hcp), face centred cubic (fcc) and seventeen other polytype stacking sequences, such as dhcp and $9R$. We found that at certain pressure and cutoff distance values, neither fcc nor hcp is the ground state structure as previously documented, but different polytypic sequences. This behaviour shows a strong dependence on the way the tail of the potential is truncated.