Magnetic Order from First-Principles Linear Response

Abstract

The magnetic order of a material is usually predicted by comparing the energies of trial spin configurations, a strategy that cannot reach orders outside the chosen set and rapidly becomes intractable as the number of magnetic sites grows. We show that the order can instead be identified directly from the paramagnetic state: the leading eigenmodes of its self-consistent magnetization response, obtained with spin--orbit coupling at arbitrary wavevector within the primitive cell, determine both the ordering wavevector and the pattern of moments, with no candidate configurations. With no prior assumption about the order, the method correctly reproduces the G-type stacking with out-of-plane moments in the altermagnet candidate KV₂Se₂O, the 3:1 ferrimagnetic tetrahedra of Cu₂OSeO₃, and the incommensurate spiral instability of monolayer NiI₂. Our results establish the response of the paramagnetic state as a predictive and unbiased route to assessing magnetic order, enabling systematic searches for complex magnets.

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BibTeX RIS

BibTeX

@misc{zhumagulov2026magnetic,
  title = {{Magnetic Order from First-Principles Linear Response}},
  author = {Yaroslav Zhumagulov and Emiliano Cruz-Aranda and Denis Kochan and Oleg V. Yazyev},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.10412},
  eprint = {2610.10412},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.10412},
}

RIS

TY  - UNPB
TI  - Magnetic Order from First-Principles Linear Response
AU  - Yaroslav Zhumagulov
AU  - Emiliano Cruz-Aranda
AU  - Denis Kochan
AU  - Oleg V. Yazyev
PY  - 2026
DA  - 2026/10/07
PB  - arXiv
DO  - 10.48550/arxiv.2610.10412
UR  - https://arxiv.org/abs/2610.10412
AB  - The magnetic order of a material is usually predicted by comparing the energies of trial spin configurations, a strategy that cannot reach orders outside the chosen set and rapidly becomes intractable as the number of magnetic sites grows. We show that the order can instead be identified directly from the paramagnetic state: the leading eigenmodes of its self-consistent magnetization response, obtained with spin--orbit coupling at arbitrary wavevector within the primitive cell, determine both the ordering wavevector and the pattern of moments, with no candidate configurations. With no prior assumption about the order, the method correctly reproduces the G-type stacking with out-of-plane moments in the altermagnet candidate KV_2Se_2O, the 3:1 ferrimagnetic tetrahedra of Cu_2OSeO_3, and the incommensurate spiral instability of monolayer NiI_2. Our results establish the response of the paramagnetic state as a predictive and unbiased route to assessing magnetic order, enabling systematic searches for complex magnets.
ER  -

Abstract

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