Year: 2026
Type: preprint
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 L1$_0$ PtMn, and frustrated antiferromagnetic L1$_2$ IrMn$_3$, while also predicting non-magnetic materials to remain non-magnetic.
Source: arXiv (Cornell University)
Authors: Brown, Kit D., Lawrence, Robert A.
Institutions: University of York, University of Tampere
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funder: China Scholarship Council
OpenAlex ID: W7214744580