Half-metallic to ferromagnetic phase transition in CrSH monolayer using DFT+U and BO-MD calculations

Akkarach Sukserm; Jakkapat Seeyangnok; Udomsilp Pinsook

Half-metallic to ferromagnetic phase transition in CrSH monolayer using DFT+U and BO-MD calculations

T0 review · reviewed 2026-08-12 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗ Review JSON

Pith's one-line read The 2H phase of the monolayer CrSH is a metastable half-metal that converts to the ferromagnetic semiconducting 1T phase within about a picosecond at 300 K.

desk verdict Solid DFT+U prediction of a metastable half-metallic 2H-CrSH phase, but the 300 K transition claim rests on a PBE-only 50 fs MD run and needs to be re-evidenced. read the letter →

arxiv 2411.18119 v1 pith:NEXONFAI submitted 2024-11-27 cond-mat.mtrl-sci

Akkarach Sukserm , Jakkapat Seeyangnok , Udomsilp Pinsook This is my paper · ORCID

classification cond-mat.mtrl-sci

keywords CrSHmonolayerhalf-metalphasetransitionDFT+UBorn-Oppenheimermoleculardynamicsphononsumrulesspintronics2Dferromagnet

verification ladder T0 review T1 audit T2 compute T3 formal

The pith

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

The reading

This paper claims that the 2H phase of the monolayer material CrSH is a half-metal that is only metastable, and that at room temperature it sheds that state within about a picosecond, rearranging its hydrogen atoms to convert into the semiconducting 1T phase. Using DFT+U with a Hubbard U of 5.52 eV, the authors characterize both phases, finding the 1T phase ferromagnetic with a 3.0 μB moment per Cr and a band gap near 1 eV, while the 2H phase's spin-up channel crosses the Fermi level, giving half-metallicity. A Born-Oppenheimer molecular dynamics run at 300 K shows the 2H structure converting to 1T within 1 ps, and phonon calculations with rotational invariance corrections confirm the 1T phase is dynamically stable. The payoff, if true, is a single 2D material whose spin polarization can be switched by a structural phase transition.

What carries the argument

The argument rests on two computational tools working together. The Hubbard U correction, computed from linear response (U = 5.52 eV for Cr 3d), sets the electronic and magnetic structure that makes 1T semiconducting and 2H half-metallic. The rapid transformation is captured by a 3 ps Born-Oppenheimer molecular dynamics run in the NVT ensemble at 300 K, which shows the 2H structure converting to 1T within about 1 ps, with a 0.05 ps time step and a 3×3×1 supercell. Phonon stability is assessed with finite-displacement force constants corrected by Huang and Born-Huang rotational invariance conditions, eliminating the artificial imaginary flexural ZA mode near Γ. The structural pathway is quantified by nine interpolated steps between the two phases, with the minimum-energy path decreasing monotonically from 2H to 1T.

What would settle it

Run a Born-Oppenheimer molecular dynamics simulation of 2H-CrSH at 300 K with the Hubbard U correction included (or with several independent 3 ps trajectories) and check whether the structure still converts to 1T within 3 ps; if the 2H phase survives, the rapid-transition claim fails. Additionally, a longer time-scale simulation with a smaller time step (e.g., 1 fs) would test whether the 0.05 ps step misses the hydrogen dynamics.

Watch

Extended reading notes

Core claim

The central discovery is that the ferromagnetic 2H-CrSH monolayer is a metastable half-metal that rapidly transforms into the ferromagnetic semiconducting 1T-CrSH phase at 300 K. The phase transition is driven by cooperative displacement of hydrogen atoms, changing the stacking from A-B-A to A-B-C, and the total energy drops continuously along the minimum-energy pathway, with 2H lying about 225 meV/atom above 1T. During the transformation the spin-up conduction band crosses the Fermi level, so the material passes through a half-metallic state before settling into a semiconductor with a spin-up gap of 1.34 eV and a spin-down gap of 3.73 eV. The 1T phase is dynamically stable after applying Huang and Born-Huang rotational invariance sum rules, which remove the spurious imaginary ZA phonon mode near Γ.

Load-bearing premise

The room-temperature phase transition is demonstrated by a single 3 ps molecular dynamics run at 300 K using plain PBE (without the Hubbard U term), assuming that this trajectory faithfully represents the DFT+U energy landscape that the rest of the study uses.

Editorial extensions

If this is right

If the 2H phase is truly metastable at room temperature, any device based on it must either operate at lower temperature or be strain-stabilized, since the material will otherwise convert to the 1T semiconductor.
The half-metallic state of 2H-CrSH could be exploited as a spin-polarized current source, but only if the phase transition can be suppressed or the 1T phase can be re-converted.
Phase engineering of CrSH offers a route to switchable spin polarization: structural transformation toggles the material between a spin-filtering metal and an insulating ferromagnet.
The corrected phonon dispersions provide a benchmark for the 1T phase's vibrational spectrum, useful for interpreting Raman and other spectroscopies.
The 1T phase's semiconducting gap and 3.0 μB moment per Cr make it a candidate for valleytronics when combined with a substrate that breaks inversion symmetry.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

A key unvalidated step is the transferability of the PBE-based MD trajectory to the DFT+U energy surface; a longer or U-corrected MD run might show the 2H phase persisting, which would weaken the 'rapid transition' conclusion.
The 3 ps simulation with a 50 fs time step is short for a hydrogen-bearing crystal, and the authors do not report multiple independent trajectories, so the observed single transition could depend on initial velocities.
If confirmed experimentally, this material would be a rare example of a half-metal that can be toggled to a semiconductor by temperature alone, which could be tested by magnetotransport measurements across the transition.
The abstract quotes a 1.1 eV band gap while the results quote 1.34 eV; reconciling this discrepancy would clarify which gap is meant for device design.

Share X Bluesky LinkedIn Reddit HN

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Desk Editor's Note

read the letter

Quick take: the genuinely new result is the 2H-CrSH phase—a predicted half-metal sitting about 225 meV/atom above the FM semiconducting 1T phase. The static DFT+U characterization is competent, and the phonon sum-rule work is a real technical plus. The load-bearing weakness is the 'rapid phase transition at 300 K' claim, which rests on one short PBE-only BO-MD run that is inconsistent with the DFT+U framework used everywhere else in the paper.

Credit where it is due. The Hubbard U is obtained from linear response, not fitted to reproduce a target gap or moment, so the half-metallicity prediction is not baked in. The band-structure and molecular-orbital analysis is careful, and the systematic 1T/2H comparison is useful. Applying Huang and Born-Huang rotational sum rules via hiphive to remove the spurious ZA imaginary frequency is a worthwhile demonstration for 2D hydrogenated TMDs. Relative to Ref. 47, which covered 1T-CrSH, the 2H phase and its half-metallic character are genuinely new.

The soft spots are real and, for the transition claim, load-bearing. The MD in Figure 3 uses plain PBE with a 50 fs time step. Hydrogen stretch vibrations have periods near 10 fs, so that step cannot resolve H motion; the collapse to 1T in roughly 1 ps (about 20 steps) is more consistent with downhill relaxation from an unstable starting structure than a thermal transition. The text honestly flags that Figure 3 is the exception to the DFT+U methodology, but the PBE surface used there is not the same landscape that defines the 225 meV/atom energy difference. No thermostat or energy-conservation details are given. The 'minimum energy pathway' in Figure 2 is a nine-step linear interpolation, not a converged barrier search. AFM lattice parameters appear in Table 1, but no AFM energies are reported, so the FM ground state is unverified. Minor inconsistency: abstract says U = 5.54 eV, text says 5.52 eV.

If the authors rerun the MD with DFT+U and a 1 fs time step, compute a real barrier, and report AFM/FM energy differences, the paper would be solid. As submitted, the static predictions deserve publication; the 300 K transition claim needs to be re-evidenced or removed. This deserves a serious referee—send it to review with a request for major revision.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity found: the Hubbard U is fixed by linear-response DFT, and the half-metallic to semiconducting behavior is an independent DFT+U result, not a fit to a target observable.

full rationale

The paper's central claims are derived from DFT+U total energies, band structures, phonon calculations, and a BO-MD trajectory, none of which is built from the paper's conclusions. The Hubbard U is determined by linear-response theory from the bare and interacting response matrices (Eq. 1, with U = (chi_0^-1 - chi^-1)_II), and is not tuned to reproduce the 1.1 eV gap, the magnetic moment, or the 2H half-metallic character; the reported electronic structure therefore has independent content. The metastability of 2H-CrSH is supported by a DFT+U energy landscape showing the 2H minimum about 225 meV/atom above 1T, and the half-metallic signature is an output of the spin-resolved band structure, not an imposed constraint. The BO-MD simulation uses only PBE while the static calculations use DFT+U, and the 50 fs time step with a 3 ps trajectory is a methodological consistency and validation concern, but it is not circular: no fitted parameter from the MD is renamed as a prediction, and the MD does not enter the definition of the DFT+U stability or electronic properties. The self-citations (refs. 42, 44, 45, 46) are background on related Janus hydrides and are not load-bearing for the CrSH phase-transition result. Phonon sum-rule corrections are implemented through the external hiphive package with Huang and Born-Huang conditions, which are stated mathematical constraints rather than imported uniqueness claims. No step reduces the paper's output to its inputs by construction, so the circularity score is 0.

Assumptions & free parameters 2 free parameters · 4 assumptions · 0 invented entities

The central claims rest on standard DFT+U methodology, but with three unvalidated assumptions: FM ordering over AFM, the interpolated transition path, and the PBE-based MD at a very large time step. The Hubbard U is a computed parameter, not an ad hoc fit, so it is not a major circularity source.

free parameters (2)

Hubbard U for Cr 3d = 5.52 eV (text); 5.54 eV (abstract)
Determined via LR-DFT response matrices, not fitted to band gaps or moments, but the band gap and phase energetics depend on it. The unresolved discrepancy between abstract and text weakens reproducibility.
Ridge regression alpha in Eq. (6) = not reported
Regularization strength used to enforce Huang and Born-Huang sum rules on interatomic force constants. Not specified, making the phonon correction procedure not exactly reproducible.

assumptions (4)

domain assumption PBE+U with U on Cr 3d adequately describes CrSH electronic structure
Standard approach for correlated 3d systems, but no benchmarking against higher-level theory or experiment is provided.
domain assumption Ferromagnetic order is the ground state
AFM lattice parameters are listed in Table 1, but no AFM total energies are reported, so FM is assumed rather than validated against AFM.
ad hoc to paper The linear interpolation path between 2H and 1T coordinates represents the physical transition
Figure 2 interpolates atomic positions in 9 steps and labels this a 'minimum energy pathway', but no nudged elastic band or similar barrier search is performed.
ad hoc to paper BO-MD with PBE at 300 K can capture the phase transition
The molecular dynamics is run without the Hubbard U used elsewhere and with a 0.05 ps time step; no convergence validation is provided.

how reviews work

0 comments

Cite this review

Pith. "Pith review of Half-metallic to ferromagnetic phase transition in CrSH monolayer using DFT+U and BO-MD calculations." pith.science (2026). https://pith.science/paper/NEXONFAI

@misc{pith2026241118119,
  author       = {Pith},
  title        = {Pith review of: Half-metallic to ferromagnetic phase transition in CrSH monolayer using DFT+U and BO-MD calculations},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/NEXONFAI}},
  note         = {Machine review of arXiv:2411.18119}
}

abstract

We present a comprehensive investigation of the structural, electronic, magnetic, and vibrational properties of CrSH monolayers in the 1T and 2H phases using density functional theory (DFT)+U calculations with a converged Hubbard U value of 5.54 eV and Born-Oppenheimer molecular dynamics (BO-MD) simulations. The ferromagnetic (FM) 1T-CrSH phase is found to be dynamically and thermodynamically stable, exhibiting semiconducting behavior with a band gap of 1.1 eV and a magnetic moment of 3.0 $\mu$B per Cr atom. On the other hand, the 2H-CrSH phase is a half-metallic (HM) phase. We found that it is a metastable phase and undergoes a rapid phase transition to the 1T phase under finite temperature at 300 K. Phonon calculations, performed using the finite displacement method and corrected for rotational invariance corrections with Huang and Born-Huang sum rules, resolve spurious imaginary frequencies in the flexural ZA phonon mode near the $\Gamma$-point, ensuring physical accuracy. These findings establish CrSH monolayers as promising candidates for spintronic and valleytronic applications, with tunable electronic properties enabled by phase engineering.

Figures

Figures reproduced from arXiv: 2411.18119 by the authors.

**Figure 2.** Relative total energy contour plot and minimum energy pathway between FM [PITH_FULL_IMAGE:figures/full_fig_p008_2.png] view at source ↗

**Figure 3.** (a) Relative total energy using BO-MD simulation with an NVT ensemble at T [PITH_FULL_IMAGE:figures/full_fig_p010_3.png] view at source ↗

Figures from the paper (4 more)

**Figure 4.** Figure 4: (a) Phonon dispersion and (b) Phonon PDOS for FM 1T-CrSH with rotational [PITH_FULL_IMAGE:figures/full_fig_p011_4.png]

**Figure 5.** Figure 5: Electronic band structures and their PDOS plots for (a)-(c) 1T-CrSH and (d)-(f) [PITH_FULL_IMAGE:figures/full_fig_p015_5.png]

**Figure 6.** Figure 6: Molecular orbitals (MO) for selected energy states in CrSH. (a) 1T, band (i): [PITH_FULL_IMAGE:figures/full_fig_p017_6.png]

**Figure 7.** Figure 7: Evolution of the CBM and VBM for CrSH during the transition from 2H-CrSH [PITH_FULL_IMAGE:figures/full_fig_p018_7.png]

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

64 extracted references · 59 canonical work pages

[1]

Recent development in 2D materials beyond graphene

Gupta, A.; Sakthivel, T.; Seal, S. Recent development in 2D materials beyond graphene. Progress in Materials Science 2015, 73, 44--126

work page 2015
[2]

o ker, T.; Severin, R.; M \

B \"o ker, T.; Severin, R.; M \"u ller, A.; Janowitz, C.; Manzke, R.; Vo , D.; Kr \"u ger, P.; Mazur, A.; Pollmann, J. Band structure of MoS2, MoSe2, and - MoTe2: Angle-resolved photoelectron spectroscopy and ab initio calculations. Physical Review B 2001, 64, 235305

work page 2001
[3]

S.; Yeom, G

Singh, E.; Singh, P.; Kim, K. S.; Yeom, G. Y.; Nalwa, H. S. Flexible Molybdenum Disulfide (MoS2) Atomic Layers for Wearable Electronics and Optoelectronics. ACS Applied Materials & Interfaces 2019, 11, 11061--11105

work page 2019
[4]

V.; Bodepudi, S

Pham, P. V.; Bodepudi, S. C.; Shehzad, K.; Liu, Y.; Xu, Y.; Yu, B.; Duan, X. 2D Heterostructures for Ubiquitous Electronics and Optoelectronics: Principles, Opportunities, and Challenges. Chemical Reviews 2022, 122, 6514--6613, PMID: 35133801

work page 2022
[5]

Flexible amorphous MoS2 nanoflakes/N-doped carbon microtubes/reduced graphite oxide composite paper as binder free anode for full cell lithium ion batteries

Liu, X.; Zhang, X.; Ma, S.; Tong, S.; Han, X.; Wang, H. Flexible amorphous MoS2 nanoflakes/N-doped carbon microtubes/reduced graphite oxide composite paper as binder free anode for full cell lithium ion batteries. Electrochimica Acta 2020, 333, 135568

work page 2020
[6]

Flexible electronics based on 2D transition metal dichalcogenides

Jiang, D.; Liu, Z.; Xiao, Z.; Qian, Z.; Sun, Y.; Zeng, Z.; Wang, R. Flexible electronics based on 2D transition metal dichalcogenides. J. Mater. Chem. A 2022, 10, 89--121

work page 2022
[7]

C.; Lin, J.; Yu, J.; Li, P

Ho, W.; Yu, J. C.; Lin, J.; Yu, J.; Li, P. Preparation and photocatalytic behavior of MoS2 and WS2 nanocluster sensitized TiO2. Langmuir 2004, 20, 5865--5869

work page 2004
[8]

Recent advances in metal sulfides: from controlled fabrication to electrocatalytic , photocatalytic and photoelectrochemical water splitting and beyond

Chandrasekaran, S.; Yao, L.; Deng, L.; Bowen, C.; Zhang, Y.; Chen, S.; Lin, Z.; Peng, F.; Zhang, P. Recent advances in metal sulfides: from controlled fabrication to electrocatalytic , photocatalytic and photoelectrochemical water splitting and beyond. Chem. Soc. Rev. 2019, 48, 4178--4280

work page 2019

Show all 64 references

[9]

K.; Patel, K

Mahatha, S. K.; Patel, K. D.; Menon, K. S. R. Electronic structure investigation of MoS2 and MoSe2 using angle-resolved photoemission spectroscopy and ab initio band structure studies. Journal of Physics: Condensed Matter 2012, 24, 475504

2012
[10]

Lithium ion battery applications of molybdenum disulfide (MoS 2) nanocomposites

Stephenson, T.; Li, Z.; Olsen, B.; Mitlin, D. Lithium ion battery applications of molybdenum disulfide (MoS 2) nanocomposites. Energy & Environmental Science 2014, 7, 209--231

2014
[11]

Uniformly wetting deposition of Co atoms on MoS2 monolayer: a promising two-dimensional robust half-metallic ferromagnet

Chen, Q.; Ouyang, Y.; Yuan, S.; Li, R.; Wang, J. Uniformly wetting deposition of Co atoms on MoS2 monolayer: a promising two-dimensional robust half-metallic ferromagnet. ACS applied materials & interfaces 2014, 6, 16835--16840

2014
[12]

Ultrafast nucleation and growth of high-quality monolayer MoSe2 crystals via vapor-liquid-solid mechanism

Wang, W.; Shu, H.; Zhou, D.; Wang, J.; Chen, X. Ultrafast nucleation and growth of high-quality monolayer MoSe2 crystals via vapor-liquid-solid mechanism. Nanotechnology 2020, 31, 335601

2020
[13]

C.; Rajaji, U.; Liu, T.-Y.; Bhattacharyya, T

Sha, R.; Maity, P. C.; Rajaji, U.; Liu, T.-Y.; Bhattacharyya, T. K. Review—MoSe2 Nanostructures and Related Electrodes for Advanced Supercapacitor Developments. Journal of The Electrochemical Society 2022, 169, 013503

2022
[14]

S.; Appleton, B

Tongay, S.; Varnoosfaderani, S. S.; Appleton, B. R.; Wu, J.; Hebard, A. F. Magnetic properties of MoS2: Existence of ferromagnetism. Applied Physics Letters 2012, 101, 123105

2012
[15]

R.; Yu, H.; Clark, G.; Rivera, P.; Ross, J

Schaibley, J. R.; Yu, H.; Clark, G.; Rivera, P.; Ross, J. S.; Seyler, K. L.; Yao, W.; Xu, X. Valleytronics in 2D materials. Nature Reviews Materials 2016, 1, 1--15

2016
[16]

Spin and valley half-metal state in MoS2 monolayer

Wang, S.; Wang, J. Spin and valley half-metal state in MoS2 monolayer. Physica B: Condensed Matter 2015, 458, 22--26

2015
[17]

Spin- and valley-polarized transport through ferromagnetic and antiferromagnetic barriers on monolayer MoS2

Krstajić, P.; Vasilopoulos, P.; Tahir, M. Spin- and valley-polarized transport through ferromagnetic and antiferromagnetic barriers on monolayer MoS2. Physica E: Low-dimensional Systems and Nanostructures 2016, 75, 317--321

2016
[18]

U.; Rahman, G.; García-Suárez, V

Rahman, A. U.; Rahman, G.; García-Suárez, V. M. Development of spontaneous magnetism and half-metallicity in monolayer MoS2. Journal of Magnetism and Magnetic Materials 2017, 443, 343--351

2017
[19]

Robust half-metallic magnetism in two-dimensional Fe/MoS2

Jiang, C.; Wang, Y.; Zhang, Y.; Wang, H.; Chen, Q.; Wan, J. Robust half-metallic magnetism in two-dimensional Fe/MoS2. The Journal of Physical Chemistry C 2018, 122, 21617--21622

2018
[20]

F.; Khan, A

Rahman, S.; Torres, J. F.; Khan, A. R.; Lu, Y. Recent developments in van der Waals antiferromagnetic 2D materials: Synthesis, characterization, and device implementation. ACS nano 2021, 15, 17175--17213

2021
[21]

Ferromagnetism in ultrathin VS2 nanosheets

Gao, D.; Xue, Q.; Mao, X.; Wang, W.; Xu, Q.; Xue, D. Ferromagnetism in ultrathin VS2 nanosheets. J. Mater. Chem. C 2013, 1, 5909--5916

2013
[22]

Modulation of Metal and Insulator States in 2D Ferromagnetic VS2 by van der Waals Interaction Engineering

Guo, Y.; Deng, H.; Sun, X.; Li, X.; Zhao, J.; Wu, J.; Chu, W.; Zhang, S.; Pan, H.; Zheng, X.; Wu, X.; Jin, C.; Wu, C.; Xie, Y. Modulation of Metal and Insulator States in 2D Ferromagnetic VS2 by van der Waals Interaction Engineering. Advanced Materials 2017, 29, 1700715

2017
[23]

Robust half-metallicities and perfect spin transport properties in 2D transition metal dichlorides

Feng, Y.; Wu, X.; Han, J.; Gao, G. Robust half-metallicities and perfect spin transport properties in 2D transition metal dichlorides. Journal of Materials Chemistry C 2018, 6, 4087--4094

2018
[24]

Strain-and carrier-tunable magnetic properties of a two-dimensional intrinsically ferromagnetic semiconductor: CoBr 2 monolayer

Lv, H.; Lu, W.; Luo, X.; Zhu, X.; Sun, Y. Strain-and carrier-tunable magnetic properties of a two-dimensional intrinsically ferromagnetic semiconductor: CoBr 2 monolayer. Physical Review B 2019, 99, 134416

2019
[25]

Nature Communications 2023, 14, 3690

Liu, H.; Wang, A.; Zhang, P.; Ma, C.; Chen, C.; Liu, Z.; Zhang, Y.-Q.; Feng, B.; Cheng, P.; Zhao, J.; others Atomic-scale manipulation of single-polaron in a two-dimensional semiconductor. Nature Communications 2023, 14, 3690

2023
[26]

Ferromagnetism in mnx 2 (x= s, se) monolayers

Kan, M.; Adhikari, S.; Sun, Q. Ferromagnetism in mnx 2 (x= s, se) monolayers. Physical Chemistry Chemical Physics 2014, 16, 4990--4994

2014
[27]

B.; Turgut, G.; Qin, Y.; Sayyad, M

Trivedi, D. B.; Turgut, G.; Qin, Y.; Sayyad, M. Y.; Hajra, D.; Howell, M.; Liu, L.; Yang, S.; Patoary, N. H.; Li, H.; others Room-temperature synthesis of 2D Janus crystals and their heterostructures. Advanced materials 2020, 32, 2006320

2020
[28]

Nature nanotechnology 2017, 12, 744--749

Lu, A.-Y.; Zhu, H.; Xiao, J.; Chuu, C.-P.; Han, Y.; Chiu, M.-H.; Cheng, C.-C.; Yang, C.-W.; Wei, K.-H.; Yang, Y.; others Janus monolayers of transition metal dichalcogenides. Nature nanotechnology 2017, 12, 744--749

2017
[29]

T.; Weng, X.; Coraux, J.; Gauthier, N.; others Synthesis of epitaxial monolayer Janus SPtSe

Sant, R.; Gay, M.; Marty, A.; Lisi, S.; Harrabi, R.; Vergnaud, C.; Dau, M. T.; Weng, X.; Coraux, J.; Gauthier, N.; others Synthesis of epitaxial monolayer Janus SPtSe. npj 2D Materials and Applications 2020, 4, 41

2020
[30]

First-principles prediction of a room-temperature ferromagnetic Janus VSSe monolayer with piezoelectricity, ferroelasticity, and large valley polarization

Zhang, C.; Nie, Y.; Sanvito, S.; Du, A. First-principles prediction of a room-temperature ferromagnetic Janus VSSe monolayer with piezoelectricity, ferroelasticity, and large valley polarization. Nano letters 2019, 19, 1366--1370

2019
[31]

I.; Tao, J.; Ni, D.; Guo, S.; Yang, Z.; Prozorov, R.; Cava, R

Kong, T.; Stolze, K.; Timmons, E. I.; Tao, J.; Ni, D.; Guo, S.; Yang, Z.; Prozorov, R.; Cava, R. J. VI3—a new layered ferromagnetic semiconductor. Advanced Materials 2019, 31, 1808074

2019
[32]

Ferromagnetic van der Waals crystal VI3

Tian, S.; Zhang, J.-F.; Li, C.; Ying, T.; Li, S.; Zhang, X.; Liu, K.; Lei, H. Ferromagnetic van der Waals crystal VI3. Journal of the American Chemical Society 2019, 141, 5326--5333

2019
[33]

H.; Zeng, H

Hu, Y.; Gong, Y. H.; Zeng, H. H.; Wang, J. H.; Fan, X. L. Two-dimensional stable Fe-based ferromagnetic semiconductors: FeI3 and FeI1.5Cl1.5 monolayers. Phys. Chem. Chem. Phys. 2020, 22, 24506--24515

2020
[34]

Two-dimensional Cr2Cl3S3 Janus magnetic semiconductor with large magnetic exchange interaction and high-TC

Fu, L.; Li, S.; Bo, X.; Ma, S.; Li, F.; Pu, Y. Two-dimensional Cr2Cl3S3 Janus magnetic semiconductor with large magnetic exchange interaction and high-TC. Chinese Physics B 2024, 33, 096301

2024
[35]

High-temperature ferromagnetic semiconductors: Janus monolayer vanadium trihalides

Ren, Y.; Li, Q.; Wan, W.; Liu, Y.; Ge, Y. High-temperature ferromagnetic semiconductors: Janus monolayer vanadium trihalides. Physical Review B 2020, 101, 134421

2020
[36]

Electronic phase transition, perpendicular magnetic anisotropy and high Curie temperature in Janus FeClF

Zhang, L.; Liu, Y.; Xu, Z.; Gao, G. Electronic phase transition, perpendicular magnetic anisotropy and high Curie temperature in Janus FeClF. 2D Materials 2023, 10, 045005

2023
[37]

Electronic and optical properties of pristine and vertical and lateral heterostructures of Janus MoSSe and WSSe

Li, F.; Wei, W.; Zhao, P.; Huang, B.; Dai, Y. Electronic and optical properties of pristine and vertical and lateral heterostructures of Janus MoSSe and WSSe. The journal of physical chemistry letters 2017, 8, 5959--5965

2017
[38]

Two-dimensional magnetic Janus monolayers and their van der Waals heterostructures: a review on recent progress

Jiang, J.; Mi, W. Two-dimensional magnetic Janus monolayers and their van der Waals heterostructures: a review on recent progress. Mater. Horiz. 2023, 10, 788--807

2023
[39]

2D Janus transition metal dichalcogenides: Properties and applications

Tang, X.; Kou, L. 2D Janus transition metal dichalcogenides: Properties and applications. physica status solidi (b) 2022, 259, 2100562

2022
[40]

Two-gap superconductivity in a Janus MoSH monolayer

Liu, P.-F.; Zheng, F.; Li, J.; Si, J.-G.; Wei, L.; Zhang, J.; Wang, B.-T. Two-gap superconductivity in a Janus MoSH monolayer. Physical Review B 2022, 105, 245420

2022
[41]

Ab initio investigation of charge density wave and superconductivity in two-dimensional Janus 2 H/1 T-MoSH monolayers

Ku, R.; Yan, L.; Si, J.-G.; Zhu, S.; Wang, B.-T.; Wei, Y.; Pang, K.; Li, W.; Zhou, L. Ab initio investigation of charge density wave and superconductivity in two-dimensional Janus 2 H/1 T-MoSH monolayers. Physical Review B 2023, 107, 064508

2023
[42]

M.; Pinsook, U.; Ackland, G

Seeyangnok, J.; Ul Hassan, M. M.; Pinsook, U.; Ackland, G. Superconductivity and electron self-energy in tungsten-sulfur-hydride monolayer. 2D Materials 2024, 11, 025020

2024
[43]

Machine learning accelerated discovery of superconducting two-dimensional Janus transition metal sulfhydrates

Li, J.; Wei, L.; Shi, X.; Shi, L.; Si, J.; Liu, P.-F.; Wang, B.-T. Machine learning accelerated discovery of superconducting two-dimensional Janus transition metal sulfhydrates. Physical Review B 2024, 109, 174516

2024
[44]

M.; Pinsook, U

Ul Hassan, M. M.; Pinsook, U. Superconductivity in monolayer Janus Titanium-sulfurhydride (TiSH) at ambient pressure. Journal of Physics: Condensed Matter 2024, 36, 325702

2024
[45]

Seeyangnok, J.; Pinsook, U.; Ackland, G. J. Superconductivity and strain-enhanced phase stability of Janus tungsten chalcogenide hydride monolayers. Physical Review B 2024, 110, 195408

2024
[46]

Seeyangnok, J.; Pinsook, U.; Ackland, G. J. Superconductivity in Janus IV-B transition metal chalcogenide hydrides. arXiv preprint arXiv:2410.21769 2024,

2024 arXiv
[47]

High Curie temperature ferromagnetic monolayer T-CrSH and valley physics of T-CrSH/WS2 heterostructure

Qiu, X.; Liu, B.; Ge, L.; Cao, L.; Han, K.; Yang, H. High Curie temperature ferromagnetic monolayer T-CrSH and valley physics of T-CrSH/WS2 heterostructure. Phys. Chem. Chem. Phys. 2024, 26, 5589--5596

2024
[48]

Jiang, J.-W.; Wang, B.-S.; Wang, J.-S.; Park, H. S. A review on the flexural mode of graphene: lattice dynamics, thermal conduction, thermal expansion, elasticity and nanomechanical resonance. Journal of Physics: Condensed Matter 2015, 27, 083001

2015
[49]

The hiphive package for the extraction of high-order force constants by machine learning

Eriksson, F.; Fransson, E.; Erhart, P. The hiphive package for the extraction of high-order force constants by machine learning. Advanced Theory and Simulations 2019, 2, 1800184

2019
[50]

Efficient construction of linear models in materials modeling and applications to force constant expansions

Fransson, E.; Eriksson, F.; Erhart, P. Efficient construction of linear models in materials modeling and applications to force constant expansions. npj Computational Materials 2020, 6, 135

2020
[51]

Dynamical theory of crystal lattices; Oxford university press, 1996

Born, M.; Huang, K. Dynamical theory of crystal lattices; Oxford university press, 1996

1996
[52]

Inhomogeneous Electron Gas

Hohenberg , P.; Kohn , W. Inhomogeneous Electron Gas . Physical Review 1964, 136, 864--871

1964
[53]

Giannozzi, P. et al. Advanced capabilities for materials modelling with QUANTUM ESPRESSO . Journal of Physics: Condensed Matter 2017, 29, 465901

2017
[54]

The Journal of Chemical Physics 2020, 152, 154105

Giannozzi, P.; Baseggio, O.; Bonf \`a , P.; Brunato, D.; Car, R.; Carnimeo, I.; Cavazzoni, C.; De Gironcoli, S.; Delugas, P.; Ferrari Ruffino, F.; others Quantum ESPRESSO toward the exascale . The Journal of Chemical Physics 2020, 152, 154105

2020
[55]

Linear response approach to the calculation of the effective interaction parameters in the LDA +U method

Cococcioni, M.; De Gironcoli, S. Linear response approach to the calculation of the effective interaction parameters in the LDA +U method . Physical Review B 2005, 71, 035105

2005
[56]

HP--A code for the calculation of Hubbard parameters using density-functional perturbation theory

Timrov, I.; Marzari, N.; Cococcioni, M. HP--A code for the calculation of Hubbard parameters using density-functional perturbation theory. Computer Physics Communications 2022, 279, 108455

2022
[57]

Hubbard parameters from density-functional perturbation theory

Timrov, I.; Marzari, N.; Cococcioni, M. Hubbard parameters from density-functional perturbation theory. Physical Review B 2018, 98, 085127

2018
[58]

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Timrov, I.; Marzari, N.; Cococcioni, M. Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations. Physical Review B 2021, 103, 045141

2021
[59]

P.; Burke, K.; Ernzerhof, M

Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Physical review letters 1996, 77, 3865

1996
[60]

From ultrasoft pseudopotentials to the projector augmented-wave method

Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Physical review b 1999, 59, 1758

1999
[61]

Fully unconstrained noncollinear magnetism within the projector augmented-wave method

Hobbs, D.; Kresse, G.; Hafner, J. Fully unconstrained noncollinear magnetism within the projector augmented-wave method . Physical Review B 2000, 62, 11556

2000
[62]

J.; Pack, J

Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations. Physical review B 1976, 13, 5188

1976
[63]

no", ctrl-chapter-title =

Togo, A.; Chaput, L.; Tadano, T.; Tanaka, I. Implementation strategies in phonopy and phono3py. J. Phys. Condens. Matter 2023, 35, 353001 mcitethebibliography acs-achemso.bib0000664000000000000000000000053114721547154012430 0ustar rootrootThis is an auxiliary file used by the ...

2023 arXiv
[64]

)H k؎ ܛ ͽqk;s/vؖDdk K

Togo, A.; Chaput, L.; Tadano, T.; Tanaka, I. Implementation strategies in phonopy and phono3py. J. Phys. Condens. Matter 2023, 35, 353001 mcitethebibliography Main.tex0000664000000000000000000012101314721547154011174 0ustar rootroot [journal=jacsat,manuscript=article] achemso ...

2023

Pith tools

Reviewed August 12, 2026 · model on record in the stance chip above.

[1] [1]

Recent development in 2D materials beyond graphene

Gupta, A.; Sakthivel, T.; Seal, S. Recent development in 2D materials beyond graphene. Progress in Materials Science 2015, 73, 44--126

work page 2015

[2] [2]

o ker, T.; Severin, R.; M \

B \"o ker, T.; Severin, R.; M \"u ller, A.; Janowitz, C.; Manzke, R.; Vo , D.; Kr \"u ger, P.; Mazur, A.; Pollmann, J. Band structure of MoS2, MoSe2, and - MoTe2: Angle-resolved photoelectron spectroscopy and ab initio calculations. Physical Review B 2001, 64, 235305

work page 2001

[3] [3]

S.; Yeom, G

Singh, E.; Singh, P.; Kim, K. S.; Yeom, G. Y.; Nalwa, H. S. Flexible Molybdenum Disulfide (MoS2) Atomic Layers for Wearable Electronics and Optoelectronics. ACS Applied Materials & Interfaces 2019, 11, 11061--11105

work page 2019

[4] [4]

V.; Bodepudi, S

Pham, P. V.; Bodepudi, S. C.; Shehzad, K.; Liu, Y.; Xu, Y.; Yu, B.; Duan, X. 2D Heterostructures for Ubiquitous Electronics and Optoelectronics: Principles, Opportunities, and Challenges. Chemical Reviews 2022, 122, 6514--6613, PMID: 35133801

work page 2022

[5] [5]

Flexible amorphous MoS2 nanoflakes/N-doped carbon microtubes/reduced graphite oxide composite paper as binder free anode for full cell lithium ion batteries

Liu, X.; Zhang, X.; Ma, S.; Tong, S.; Han, X.; Wang, H. Flexible amorphous MoS2 nanoflakes/N-doped carbon microtubes/reduced graphite oxide composite paper as binder free anode for full cell lithium ion batteries. Electrochimica Acta 2020, 333, 135568

work page 2020

[6] [6]

Flexible electronics based on 2D transition metal dichalcogenides

Jiang, D.; Liu, Z.; Xiao, Z.; Qian, Z.; Sun, Y.; Zeng, Z.; Wang, R. Flexible electronics based on 2D transition metal dichalcogenides. J. Mater. Chem. A 2022, 10, 89--121

work page 2022

[7] [7]

C.; Lin, J.; Yu, J.; Li, P

Ho, W.; Yu, J. C.; Lin, J.; Yu, J.; Li, P. Preparation and photocatalytic behavior of MoS2 and WS2 nanocluster sensitized TiO2. Langmuir 2004, 20, 5865--5869

work page 2004

[8] [8]

Recent advances in metal sulfides: from controlled fabrication to electrocatalytic , photocatalytic and photoelectrochemical water splitting and beyond

Chandrasekaran, S.; Yao, L.; Deng, L.; Bowen, C.; Zhang, Y.; Chen, S.; Lin, Z.; Peng, F.; Zhang, P. Recent advances in metal sulfides: from controlled fabrication to electrocatalytic , photocatalytic and photoelectrochemical water splitting and beyond. Chem. Soc. Rev. 2019, 48, 4178--4280

work page 2019