# Correlation in noncollinear antiferromagnetic $\alpha$-Mn

## TL;DR

This paper explores the complex magnetic and structural interactions in $ ext{Mn}$, demonstrating that advanced electronic and magnetic modeling accurately predicts its equilibrium volume and intricate magnetic patterns.

## Contribution

It introduces a refined computational approach that captures the detailed charge and spin configurations in $ ext{Mn}$, resolving previous discrepancies in volume predictions.

## Key findings

- Accurate modeling of magnetic interactions improves volume predictions.
- First detailed charge and spin pattern characterization in $ ext{Mn}$.
- Identification of spin canting in $ ext{Mn}$'s complex structure.

## Abstract

We have investigated the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to depend critically on the magnetic interactions between the Mn atoms. While the standard generalized-gradient-approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electronic localization and magnetism is found to solve this longstanding problem. We capture well the complexity of the large 58 atoms per unit cell $\alpha$-Mn system for the first time, including its charge and spin patterns and the canting of spins with respect to the average magnetization direction.