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arxiv: 2605.28391 · v1 · pith:PYI3YHK4new · submitted 2026-05-27 · ❄️ cond-mat.mtrl-sci

Global magnetic phase diagram and multiple unconventional magnets in NiAs-type compounds

Shibo Shen , Yilin Wang This is my paper

Pith reviewed 2026-06-29 11:10 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords NiAs-type compoundsaltermagnetsodd-parity magnetsHeisenberg modeldensity functional theorymagnetic phase diagramCrSeunconventional magnets
0
0 comments X

The pith

NiAs-type compounds support mixed f-wave and g-wave unconventional magnets driven by interlayer coupling.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper constructs a global magnetic phase diagram for NiAs-type compounds to identify additional unconventional magnets beyond the known g-wave altermagnets in materials such as CrSb and MnTe. Using a classical spin model together with DFT calculations, it locates another g-wave altermagnet state and two f-wave odd-parity magnets, plus a mixed-parity state that arises naturally in an umbrella-like noncollinear structure. DFT results place CrSe and CrTe1-xSex in this mixed state with f-wave dominance. The interlayer next-nearest-neighbor coupling is shown to set the phase boundaries and generate competition between conventional and unconventional magnets. If the mapping holds, chemical doping or strain can convert conventional magnets into either altermagnets or odd-parity magnets.

Core claim

Using a classical J1-J2-J3 Heisenberg model and DFT calculations, the authors construct a global magnetic phase diagram for NiAs-type compounds that reveals an additional g-wave altermagnet state and two f-wave odd-parity magnets. They show that an umbrella-like noncollinear structure naturally hosts a mixed-parity state of f-wave OPM and g-wave AM, which DFT finds to be realized in CrSe and CrTe1-xSex with f-wave dominance. The interlayer next-nearest-neighbor coupling J3 determines the phase boundaries and promotes competition between conventional and unconventional magnets, allowing AM or OPM to be induced in conventional magnets via chemical doping or strain.

What carries the argument

The classical J1-J2-J3 Heisenberg model combined with density functional theory calculations to construct the global magnetic phase diagram for NiAs-type compounds.

If this is right

  • An additional g-wave altermagnet state and two f-wave odd-parity magnets appear in the phase diagram.
  • A mixed f-wave OPM and g-wave AM state emerges in umbrella-like noncollinear structures.
  • CrSe and CrTe1-xSex realize the mixed state with f-wave dominance according to DFT.
  • The interlayer next-nearest-neighbor coupling J3 induces strong competition between conventional and unconventional magnets.
  • Altermagnets or odd-parity magnets can be realized by applying chemical doping or strain to conventional magnets.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • The same J3-driven competition may generate mixed-parity states in other layered compounds that share similar interlayer spacing.
  • Varying the selenium content in CrTe1-xSex offers a direct experimental knob to cross between different regions of the phase diagram.
  • The framework suggests that odd-parity magnets could be stabilized in additional NiAs-family members by modest structural adjustments.

Load-bearing premise

The classical J1-J2-J3 Heisenberg model captures the essential magnetic interactions sufficiently well to produce a reliable global phase diagram for NiAs-type compounds.

What would settle it

Neutron diffraction measurements on CrSe that find a collinear magnetic structure instead of the predicted umbrella-like noncollinear order would falsify the mixed-parity state.

Figures

Figures reproduced from arXiv: 2605.28391 by Shibo Shen, Yilin Wang.

Figure 1
Figure 1. Figure 1: FIG. 1. (a)-(e) Five unconventional magnetic structures. (f) Brillouin zone and [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: FIG. 2. Band structures of CrSe along (a),(d) high [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: FIG. 3. (a),(b) Band structures along [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
read the original abstract

NiAs-type compounds such as CrSb and MnTe host $g$-wave altermagnet (AM) state. In order to search other possible unconventional magnets in this system, we present a global magnetic phase diagram based on a classical $J_1$-$J_2$-$J_3$ Heisenberg model and density functional theory (DFT) calculations. We find another $g$-wave AM state and two $f$-wave OPMs in the phase diagram. Intriguingly, we show that a mixed-parity of the $f$-wave OPM and $g$-wave AM state can naturally emerge in an umbrella-like noncollinear magnetic structure. Our DFT calculations show that CrSe and CrTe$_{1-x}$Se$_x$ are generally in such mixing state with dominated $f$-wave component. The interlayer next-nearest-neighbor coupling $J_3$ is shown to be crucial in determining the phase diagram and in inducing strong competition between conventional and unconventional magnets. Inspired by this, we demonstrate that AM or OPM could be realized by applying chemical doping or strain to conventional magnets. Our results provide a guidance for design of both even- and odd-parity as well as mixed-parity unconventional magnets in NiAs-type compounds.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 0 minor

Summary. The manuscript constructs a global magnetic phase diagram for NiAs-type compounds using a classical J1-J2-J3 Heisenberg model supplemented by DFT calculations. It identifies additional g-wave altermagnet states and f-wave odd-parity magnets (OPMs), shows that a mixed-parity umbrella structure can emerge naturally, reports that CrSe and CrTe1-xSex realize a mixed state with dominant f-wave character, and argues that the interlayer next-nearest-neighbor coupling J3 is decisive for the competition between conventional and unconventional magnetism. The work further suggests that chemical doping or strain can convert conventional magnets into AM or OPM states.

Significance. If the central modeling assumptions hold, the results supply a concrete design map for both even- and odd-parity as well as mixed-parity unconventional magnets within the NiAs family, with specific predictions for CrSe-based compounds that could be tested experimentally.

major comments (2)
  1. [Model and phase-diagram construction (abstract and methods)] The global phase diagram, the identification of the g-wave AM and f-wave OPM states, the mixed-parity umbrella structure, and the claim that J3 induces strong competition all rest on the classical J1-J2-J3 Heisenberg model being sufficient. No evidence is supplied that single-ion anisotropy, Dzyaloshinskii-Moriya terms, biquadratic exchange, or J4+ interactions were extracted from the DFT calculations and shown to be small enough not to shift the reported phase boundaries or the stability of the mixed f/g-wave state in CrSe.
  2. [DFT results on CrSe and CrTe1-xSex] The DFT-based assertion that CrSe and CrTe1-xSex realize a mixed-parity state with dominated f-wave component is presented without reported error estimates, convergence checks, or explicit comparison of the extracted exchange parameters against the classical-model phase boundaries.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the careful reading and constructive comments on our manuscript. We address each major comment below and will revise the manuscript to strengthen the presentation of the model assumptions and DFT analysis.

read point-by-point responses

  1. Referee: [Model and phase-diagram construction (abstract and methods)] The global phase diagram, the identification of the g-wave AM and f-wave OPM states, the mixed-parity umbrella structure, and the claim that J3 induces strong competition all rest on the classical J1-J2-J3 Heisenberg model being sufficient. No evidence is supplied that single-ion anisotropy, Dzyaloshinskii-Moriya terms, biquadratic exchange, or J4+ interactions were extracted from the DFT calculations and shown to be small enough not to shift the reported phase boundaries or the stability of the mixed f/g-wave state in CrSe.

    Authors: We agree that explicit checks on neglected terms would strengthen the work. The J1-J2-J3 model is the minimal classical Heisenberg Hamiltonian that reproduces the essential competition in NiAs-type compounds, consistent with prior literature. In the revision we will add DFT estimates (for CrSe and a representative conventional magnet) showing that single-ion anisotropy, DM, and biquadratic terms are at least an order of magnitude smaller than the bilinear exchanges; we will also include a symmetry-based discussion of why J4+ contributions are expected to be weak. These additions will confirm that the reported phase boundaries and mixed f/g-wave stability remain robust. revision: yes

  2. Referee: [DFT results on CrSe and CrTe1-xSex] The DFT-based assertion that CrSe and CrTe1-xSex realize a mixed-parity state with dominated f-wave component is presented without reported error estimates, convergence checks, or explicit comparison of the extracted exchange parameters against the classical-model phase boundaries.

    Authors: We acknowledge that the current manuscript lacks explicit convergence data and error analysis. In the revised version we will add a supplementary section with k-mesh, cutoff, and smearing convergence tests together with estimated uncertainties on the extracted J1, J2, J3 values. We will also overlay the DFT-derived parameter sets for CrSe and CrTe1-xSex (including error bars) directly onto the classical phase diagram to demonstrate that they lie well inside the mixed-parity region and that the dominant f-wave character is preserved within the uncertainty range. revision: yes

Circularity Check

0 steps flagged

No circularity: phase diagram constructed from independent classical model + DFT inputs

full rationale

The abstract states the global phase diagram is 'based on a classical J1-J2-J3 Heisenberg model and density functional theory (DFT) calculations,' with J3 identified as crucial and DFT used to classify CrSe/CrTe1-xSex states. No quoted step shows a parameter fitted to data then renamed as a prediction, a self-citation chain, or a result defined in terms of itself. The Heisenberg truncation is an explicit modeling choice whose validity is external to the derivation (testable via DFT or experiment), and the reported phases do not reduce to the inputs by construction. This is the normal non-circular case of using an approximate Hamiltonian informed by first-principles calculations.

Axiom & Free-Parameter Ledger

1 free parameters · 1 axioms · 0 invented entities

The central claim rests on the domain assumption that a classical three-exchange Heisenberg model plus standard DFT is adequate to map the magnetic phases; no new entities are postulated and the J couplings are the main adjustable inputs.

free parameters (1)
  • J1, J2, J3 exchange couplings
    The three nearest- and next-nearest-neighbor couplings in the Heisenberg model; their specific values determine the phase boundaries and are obtained or validated via DFT.
axioms (1)
  • domain assumption Magnetic interactions in NiAs-type compounds are adequately described by a classical J1-J2-J3 Heisenberg model on the relevant lattice.
    This modeling choice is used to construct the global magnetic phase diagram.

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Reference graph

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