# The role of magnetic order in VOCl

## TL;DR

This paper investigates how magnetic order influences the structural and electronic properties of VOCl, revealing that antiferromagnetic order explains lattice distortions and affects electronic degeneracy, which is vital for understanding its potential in batteries.

## Contribution

The study demonstrates the importance of magnetic ordering in accurately modeling VOCl's structure and electronic behavior, highlighting its role in material properties for battery applications.

## Key findings

- Antiferromagnetic order explains low-temperature lattice distortion.
- Magnetic moments remove degeneracy of electronic levels.
- Correct magnetic ordering is crucial at elevated temperatures.

## Abstract

VOCl and other transition metal oxychlorides are candidate materials for next-generation rechargeable batteries. We have investigated the influence of the underlying magnetic order on the crystallographic and electronic structure by means of density functional theory. Our study shows that antiferromagnetic ordering explains the observed low-temperature monoclinic distortion of the lattice, which leads to a decreased distance between antiferromagnetically coupled V-V nearest neighbors. We also show that the existence of a local magnetic moment removes the previously suggested degeneracy of the occupied levels, in agreement with experiments. To describe the electronic structure, it turns out crucial to take the correct magnetic ordering into account, especially at elevated temperature.