PreprintCC BY-NC-ND 4.0arXiv
First Principles Magnetic Initialisation Made Simple
Abstract
A fundamental issue with first principles electronic structure calculation is the requirement for magnetic initialisations, which are usually derived from experimental results. In this paper, we present a new and computationally inexpensive method to predict magnetic structures from first principles, based upon symmetry analysis and a non-magnetic band structure only. We demonstrate that this method of creating initialisations successfully reproduces the known magnetic ground state for a wide class of magnetic materials, including ferromagnetic BCC Fe, antiferromagnetic L10 PtMn, and frustrated antiferromagnetic L12 IrMn3, while also predicting non-magnetic materials to remain non-magnetic.
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BibTeX
@misc{brown2026first,
title = {{First Principles Magnetic Initialisation Made Simple}},
author = {Kit D. Brown and Robert A. Lawrence},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.35081},
eprint = {2609.35081},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.35081},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - First Principles Magnetic Initialisation Made Simple
AU - Kit D. Brown
AU - Robert A. Lawrence
PY - 2026
DA - 2026/09/28
PB - arXiv
DO - 10.48550/arxiv.2609.35081
UR - https://arxiv.org/abs/2609.35081
AB - A fundamental issue with first principles electronic structure calculation is the requirement for magnetic initialisations, which are usually derived from experimental results. In this paper, we present a new and computationally inexpensive method to predict magnetic structures from first principles, based upon symmetry analysis and a non-magnetic band structure only. We demonstrate that this method of creating initialisations successfully reproduces the known magnetic ground state for a wide class of magnetic materials, including ferromagnetic BCC Fe, antiferromagnetic L1_0 PtMn, and frustrated antiferromagnetic L1_2 IrMn_3, while also predicting non-magnetic materials to remain non-magnetic.
ER -