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High-throughput quantification of altermagnetic band splitting

Sufyan, Ali LU ; Marfoua, Brahim ; Larsson, J. Andreas ; Van Loon, Erik LU orcid and Armiento, Rickard (2026) In Physical Review Materials 10(4).
Abstract

Altermagnetism represents a recently established class of collinear magnetism that combines zero net magnetization with momentum-dependent spin polarization, enabled by symmetry constraints rather than spin-orbit coupling. This distinctive behavior gives rise to sizable spin splitting even in materials composed of light, earth-abundant elements, offering promising prospects for next-generation spintronics applications. Here, we present a comprehensive high-throughput screening of the 2287 entries comprising the MAGNDATA database, integrating symmetry analysis with spin-polarized density functional theory (DFT) calculations to identify and characterize altermagnetic candidates. Our workflow investigates the collinear structures in the... (More)

Altermagnetism represents a recently established class of collinear magnetism that combines zero net magnetization with momentum-dependent spin polarization, enabled by symmetry constraints rather than spin-orbit coupling. This distinctive behavior gives rise to sizable spin splitting even in materials composed of light, earth-abundant elements, offering promising prospects for next-generation spintronics applications. Here, we present a comprehensive high-throughput screening of the 2287 entries comprising the MAGNDATA database, integrating symmetry analysis with spin-polarized density functional theory (DFT) calculations to identify and characterize altermagnetic candidates. Our workflow investigates the collinear structures in the data set and collinear versions of the ones reported to be noncollinear, uncovering 180 materials exhibiting significant spin splitting, spanning both metallic and semiconducting systems. Detailed results for all 180 materials are compiled in a dedicated open-access database, but we also particularly discuss UCr2Si2C, NbMnP, and YRuO3 as representative cases with large spin splitting. Furthermore, comparison with the Computational 2D Materials Database (C2DB) and the AiiDA 2D repository gives 9 bulk altermagnets with chemically equivalent 2D counterparts linked to the same ICSD parent entry. Crucially, our momentum-resolved analysis reveals that the spin splitting varies strongly across the Brillouin zone, and that the maximal splitting tends to occur away from the high-symmetry paths, a result that directly informs and guides future photoemission experiments. By expanding the catalog of known altermagnets, this work lays a robust foundation for future experimental and theoretical advances in spintronics and quantum materials discovery.

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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review Materials
volume
10
issue
4
article number
044407
publisher
American Physical Society
external identifiers
  • scopus:105037628697
ISSN
2475-9953
DOI
10.1103/mmdm-hrj4
language
English
LU publication?
yes
additional info
Publisher Copyright: © 2026 authors. Published by the American Physical Society.
id
6c84c855-e3f5-4a37-b0ad-5e40a3b3c4f6
date added to LUP
2026-07-15 12:24:45
date last changed
2026-07-15 12:25:32
@article{6c84c855-e3f5-4a37-b0ad-5e40a3b3c4f6,
  abstract     = {{<p>Altermagnetism represents a recently established class of collinear magnetism that combines zero net magnetization with momentum-dependent spin polarization, enabled by symmetry constraints rather than spin-orbit coupling. This distinctive behavior gives rise to sizable spin splitting even in materials composed of light, earth-abundant elements, offering promising prospects for next-generation spintronics applications. Here, we present a comprehensive high-throughput screening of the 2287 entries comprising the MAGNDATA database, integrating symmetry analysis with spin-polarized density functional theory (DFT) calculations to identify and characterize altermagnetic candidates. Our workflow investigates the collinear structures in the data set and collinear versions of the ones reported to be noncollinear, uncovering 180 materials exhibiting significant spin splitting, spanning both metallic and semiconducting systems. Detailed results for all 180 materials are compiled in a dedicated open-access database, but we also particularly discuss UCr<sub>2</sub>Si<sub>2</sub>C, NbMnP, and YRuO<sub>3</sub> as representative cases with large spin splitting. Furthermore, comparison with the Computational 2D Materials Database (C2DB) and the AiiDA 2D repository gives 9 bulk altermagnets with chemically equivalent 2D counterparts linked to the same ICSD parent entry. Crucially, our momentum-resolved analysis reveals that the spin splitting varies strongly across the Brillouin zone, and that the maximal splitting tends to occur away from the high-symmetry paths, a result that directly informs and guides future photoemission experiments. By expanding the catalog of known altermagnets, this work lays a robust foundation for future experimental and theoretical advances in spintronics and quantum materials discovery.</p>}},
  author       = {{Sufyan, Ali and Marfoua, Brahim and Larsson, J. Andreas and Van Loon, Erik and Armiento, Rickard}},
  issn         = {{2475-9953}},
  language     = {{eng}},
  month        = {{04}},
  number       = {{4}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review Materials}},
  title        = {{High-throughput quantification of altermagnetic band splitting}},
  url          = {{http://dx.doi.org/10.1103/mmdm-hrj4}},
  doi          = {{10.1103/mmdm-hrj4}},
  volume       = {{10}},
  year         = {{2026}},
}