Correlation in noncollinear antiferromagnetic $\alpha$-Mn
Materials Science
2020-02-26 v2
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 -Mn system for the first time, including its charge and spin patterns and the canting of spins with respect to the average magnetization direction.
Cite
@article{arxiv.1904.10291,
title = {Correlation in noncollinear antiferromagnetic $\alpha$-Mn},
author = {Aki Pulkkinen and Bernardo Barbiellini and Johannes Nokelainen and Vladimir Sokolovskiy and Danil Baygutlin and Olga Miroshkina and Mikhail Zagrebin and Vasiliy Buchelnikov and Christopher Lane and Robert S. Markiewicz and Arun Bansil and Jianwei Sun and Erkki Lähderanta},
journal= {arXiv preprint arXiv:1904.10291},
year = {2020}
}
Comments
5 pages, 4 figures