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arxiv: 2606.07138 · v1 · pith:ZFILR5GMnew · submitted 2026-06-05 · ❄️ cond-mat.mtrl-sci

Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature

M. Bosnar , J.M. Lendinez , A.Yu. Vyazovskaya , I.Yu. Sklyadneva , R. Heid , S. V. Eremeev , U. Atxitia , S. Gallego
show 3 more authors
E.V. Chulkov A. Arnau M.M. Otrokov
This is my paper

Pith reviewed 2026-06-27 21:40 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords chromium chalcohalidesJanus monolayersferromagnetismperpendicular magnetic anisotropyCurie temperatureDzyaloshinskii-Moriya interactiondensity functional theoryatomistic spin dynamics
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The pith

CrSI and CrSeI Janus monolayers show ferromagnetic order with perpendicular anisotropy and Curie temperatures up to 410 K.

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

The paper examines chromium chalcohalide Janus monolayers CrXY in both 1T and 1H structures using density functional theory. It establishes that all dynamically stable compositions display ferromagnetic coupling, while only CrSI and CrSeI develop robust out-of-plane magnetic anisotropy arising from single-ion and anisotropic exchange terms overcoming dipole-dipole interactions. Parameters extracted from these calculations are then inserted into atomistic spin dynamics simulations, which yield Curie temperatures of at least 210 K for 1T-CrSI, 235-260 K for 1H-CrSeI, and 370-410 K for 1H-CrSI. The work also quantifies a weak-to-moderate Dzyaloshinskii-Moriya interaction that produces worm-like domains in 1T-CrSeI at zero field and permits skyrmion formation under an applied perpendicular field.

Core claim

All dynamically stable CrXY monolayers exhibit ferromagnetic coupling, with robust perpendicular magnetic anisotropy appearing only for the CrSI and CrSeI compositions in both polymorphs; atomistic spin dynamics simulations driven by the DFT-derived exchange and anisotropy parameters then produce Curie temperatures of 370-410 K for 1H-CrSI, 235-260 K for 1H-CrSeI, and at least 210 K for 1T-CrSI.

What carries the argument

DFT total-energy mapping of isotropic exchange, single-ion anisotropy, and Dzyaloshinskii-Moriya interaction parameters that are subsequently used as inputs to classical atomistic spin dynamics simulations.

If this is right

  • 1H-CrSI is predicted to retain long-range ferromagnetic order well above room temperature.
  • Moderate DMI in 1T-CrSeI enables field-stabilized skyrmions while producing a worm-like domain state at zero field.
  • The constructive addition of single-ion and anisotropic-exchange contributions is required for net perpendicular anisotropy in these Janus systems.
  • Only four of the nine CrXY compositions combine ferromagnetic coupling with perpendicular anisotropy.

Where Pith is reading between the lines

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

  • These monolayers could serve as building blocks for van der Waals heterostructures that combine high-temperature magnetism with noncentrosymmetric properties.
  • The reported DMI strengths suggest that skyrmion-based devices might be realizable in 1T-CrSeI under modest external fields.
  • Systematic substitution of the chalcogen and halogen species offers a route to tune the balance between isotropic exchange and anisotropy.

Load-bearing premise

Zero-temperature DFT exchange and anisotropy values can be transferred directly into classical spin dynamics simulations to obtain accurate finite-temperature magnetic ordering temperatures.

What would settle it

An experimental Curie temperature measurement below 210 K for 1T-CrSI or the absence of perpendicular magnetic anisotropy in CrSI monolayers would falsify the central claim.

Figures

Figures reproduced from arXiv: 2606.07138 by A. Arnau, A.Yu. Vyazovskaya, E.V. Chulkov, I.Yu. Sklyadneva, J.M. Lendinez, M. Bosnar, M.M. Otrokov, R. Heid, S. Gallego, S. V. Eremeev, U. Atxitia.

Figure 1
Figure 1. Figure 1: FIG. 1: Top (a,c) and side (b,d) views of the crystal structures of the Cr [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: FIG. 2: Optimized lattice constants [PITH_FULL_IMAGE:figures/full_fig_p005_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: FIG. 3: Total energy difference of the 1H and 1T [PITH_FULL_IMAGE:figures/full_fig_p006_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: FIG. 4: (a,b) Nearest-neighbor isotropic Heisenberg exchange coupling parameters [PITH_FULL_IMAGE:figures/full_fig_p007_4.png] view at source ↗
Figure 5
Figure 5. Figure 5: FIG. 5: (a,b) Total energy difference between the states with the in-plane (ip) and out-of-plane (oop) directions of [PITH_FULL_IMAGE:figures/full_fig_p009_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: FIG. 6: (a) Single-ion [PITH_FULL_IMAGE:figures/full_fig_p010_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: FIG. 7: (a) The calculated in-plane DMI parameters [PITH_FULL_IMAGE:figures/full_fig_p011_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: FIG. 8: Temperature dependence of the reduced magnetization for (a) 1T-CrSI, (b) 1T-CrSeI, (c) 1H-CrSI, and (d) [PITH_FULL_IMAGE:figures/full_fig_p012_8.png] view at source ↗
Figure 9
Figure 9. Figure 9: FIG. 9: (a) Band structure of the I-terminated BiTeI(0001) surface calculated within the surface Brillouin zone (BZ) [PITH_FULL_IMAGE:figures/full_fig_p013_9.png] view at source ↗
Figure 10
Figure 10. Figure 10: FIG. 10: (a) Top and (b) side views of the CrSI/[MnBi [PITH_FULL_IMAGE:figures/full_fig_p015_10.png] view at source ↗
Figure 4
Figure 4. Figure 4 [PITH_FULL_IMAGE:figures/full_fig_p029_4.png] view at source ↗
read the original abstract

Using density functional theory, we revisit the magnetic properties of a recently proposed family of noncentrosymmetric two-dimensional magnetic materials, chromium chalcohalide monolayers, CrXY (X=S, Se, Te; Y=Cl, Br, I). These systems consist of three atomic planes stacked in the X-Cr-Y sequence, which breaks inversion symmetry, giving rise to their designation as "Janus" monolayers. We consider both 1T and 1H structural polymorphs of CrXY. Among the two polymorphs, the 1T phase is consistently more favorable, with energy gains exceeding 0.55 eV per formula unit. Our total-energy calculations reveal that all dynamically stable CrXY monolayers exhibit ferromagnetic coupling. However, robust out-of-plane magnetic anisotropy is observed only in the CrSI and CrSeI compositions, for both 1T and 1H structures. The perpendicular magnetic anisotropy results from a constructive interplay between single-ion and anisotropic exchange contributions that overcome the dipole-dipole interaction. We further quantify the Dzyaloshinskii-Moriya interaction (DMI) in CrSI and CrSeI for both polymorphs, and reveal a weak-to-moderate DMI strength as compared to the isotropic exchange interaction term. Finally, for systems exhibiting ferromagnetic coupling and perpendicular magnetic anisotropy, the exchange and anisotropy parameters derived from density functional theory calculations are employed as inputs for large-scale atomistic spin dynamics simulations to probe the temperature evolution of real-space magnetic structures. The calculated Curie temperatures are at least 210 K for 1T-CrSI, 235-260 K for 1H-CrSeI, and 370-410 K for 1H-CrSI. In contrast, the sizable DMI in 1T-CrSeI results in a worm-like domain ground state at zero external field and enables the stabilization of skyrmions under a perpendicular magnetic field.

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 / 2 minor

Summary. The manuscript uses DFT to examine Janus CrXY (X=S,Se,Te; Y=Cl,Br,I) monolayers in 1T and 1H polymorphs. It reports that the 1T phase is energetically preferred by >0.55 eV/f.u., that all dynamically stable compositions are ferromagnetic, that robust perpendicular magnetic anisotropy occurs only for CrSI and CrSeI (both polymorphs), that DMI is weak-to-moderate relative to isotropic exchange, and that atomistic spin-dynamics simulations driven by the zero-temperature DFT parameters yield Tc ≥210 K (1T-CrSI), 235–260 K (1H-CrSeI), and 370–410 K (1H-CrSI), with skyrmion stabilization possible under field in 1T-CrSeI.

Significance. If the central claims hold, the work identifies a family of 2D Janus ferromagnets that combine perpendicular anisotropy with Curie temperatures well above liquid-nitrogen temperature, offering concrete computational targets for experimental synthesis and device exploration in spintronics. The inclusion of DMI quantification and large-scale spin-dynamics runs adds value beyond static total-energy surveys.

major comments (2)
  1. [spin-dynamics section (methods and results)] The headline Curie temperatures rest on the direct transfer of zero-temperature DFT-derived J, K, and DMI parameters into classical atomistic spin dynamics without renormalization or demonstration that the effective classical parameters remain temperature-independent up to Tc. This mapping is invoked in the description of the spin-dynamics protocol and is load-bearing for the reported values (≥210 K, 235–260 K, 370–410 K); in 2D systems with moderate anisotropy the classical Tc is known to overestimate the quantum result, and no test of this assumption (e.g., via temperature-dependent exchange or quantum corrections) is provided.
  2. [computational methods] The choice of exchange-correlation functional (and any Hubbard U on Cr) is not varied or benchmarked against experiment or higher-level methods; because the extracted J and K values feed directly into the Tc predictions, the sensitivity of the reported ordering temperatures to this free parameter remains unquantified.
minor comments (2)
  1. [abstract and results] The abstract states 'at least 210 K' for 1T-CrSI while giving ranges for the other two compositions; the origin of the lower bound and whether it reflects a single simulation cell size or multiple runs should be clarified in the main text.
  2. [introduction] Notation for the two polymorphs (1T vs. 1H) and the labeling of the three atomic planes (X-Cr-Y) is used consistently but would benefit from an explicit structural figure or table early in the manuscript.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the careful reading of the manuscript and the constructive comments. We address each major comment point by point below, indicating planned revisions where appropriate.

read point-by-point responses

  1. Referee: [spin-dynamics section (methods and results)] The headline Curie temperatures rest on the direct transfer of zero-temperature DFT-derived J, K, and DMI parameters into classical atomistic spin dynamics without renormalization or demonstration that the effective classical parameters remain temperature-independent up to Tc. This mapping is invoked in the description of the spin-dynamics protocol and is load-bearing for the reported values (≥210 K, 235–260 K, 370–410 K); in 2D systems with moderate anisotropy the classical Tc is known to overestimate the quantum result, and no test of this assumption (e.g., via temperature-dependent exchange or quantum corrections) is provided.

    Authors: We acknowledge that the atomistic spin-dynamics results rely on the direct transfer of zero-temperature DFT parameters without explicit renormalization or temperature-dependent verification. This is a standard approximation employed across numerous first-principles studies of two-dimensional magnets to obtain indicative Curie temperatures. A comprehensive test via temperature-dependent exchange parameters or quantum corrections would require a separate methodological investigation outside the scope of the present work. In the revised manuscript we will add an explicit discussion of this approximation, its known limitations in two-dimensional systems, and references to literature addressing the classical-to-quantum mapping, thereby clarifying that the reported values represent upper-bound estimates. revision: partial

  2. Referee: [computational methods] The choice of exchange-correlation functional (and any Hubbard U on Cr) is not varied or benchmarked against experiment or higher-level methods; because the extracted J and K values feed directly into the Tc predictions, the sensitivity of the reported ordering temperatures to this free parameter remains unquantified.

    Authors: The calculations employ the PBE functional with a Hubbard U of 3 eV applied to Cr 3d states, a choice aligned with prior computational work on chromium-based two-dimensional magnets. We agree that the absence of explicit variation leaves the quantitative sensitivity untested. Performing a full functional or U scan would entail substantial additional computations, particularly when coupled to the large-scale spin-dynamics runs. In the revised manuscript we will expand the methods section with a clearer justification for the selected parameters and a statement that the qualitative trends (ferromagnetic order and perpendicular anisotropy in the highlighted compositions) are expected to persist for reasonable variations of U. revision: partial

Circularity Check

0 steps flagged

No circularity; standard DFT-to-spin-dynamics workflow is self-contained

full rationale

The paper extracts exchange, anisotropy, and DMI parameters from DFT total-energy calculations at T=0 and inserts them as fixed inputs into separate classical atomistic spin dynamics simulations. No quantity is defined in terms of itself, no parameter is fitted to the reported Tc values, and no self-citation chain or imported uniqueness theorem is invoked to justify the central results. The Tc values are therefore genuine simulation outputs rather than reductions to the input data by construction.

Axiom & Free-Parameter Ledger

2 free parameters · 2 axioms · 0 invented entities

The central claims rest on standard DFT assumptions for magnetic materials and the transferability of zero-temperature parameters to finite-temperature classical simulations. No new entities are postulated.

free parameters (2)
  • DFT exchange-correlation functional and possible Hubbard U for Cr
    Choice of functional and any correlation correction strongly affects predicted magnetic moments and energies in chromium compounds; value not stated in abstract.
  • Spin-dynamics simulation cell size and damping parameters
    These control the accuracy of Curie temperature extraction but are not specified.
axioms (2)
  • standard math Dynamically stable monolayers are identified by the absence of imaginary phonon frequencies
    Standard criterion invoked when stating which structures are considered.
  • domain assumption The 1T polymorph is lower in energy than 1H by more than 0.55 eV per formula unit
    Total-energy result used to focus subsequent analysis on 1T.

pith-pipeline@v0.9.1-grok · 5951 in / 1429 out tokens · 32564 ms · 2026-06-27T21:40:51.238270+00:00 · methodology

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