Accelerated Data-Driven Discovery and Screening of Two-Dimensional Magnets Using Graph Neural Networks

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: 128(14), P. 6007 - 6018

Published: April 1, 2024

In this study, we employ graph neural networks (GNNs) to accelerate the discovery of novel 2D magnetic materials which have transformative potential in spintronic applications. Using data from Materials Project database and Computational database, train three GNN architectures on a dataset 1190 monolayers with energy above convex hull (Ehull) less than 0.3 eV/atom. Our Crystal Diffusion Variational Autoencoder generates 11,100 candidate crystals. Subsequent training two Atomistic Line GNNs achieves 93% accuracy predicting mean average error 0.039 eV/atom for Ehull predictions. After narrowing down candidates based likelihood predicted energy, constraining atom count five or fewer, performing dimensionality checks, identified 190 candidates. These are validated using density-functional theory confirm their energetic favorability, resulting 167 < total magnetization ≥0.5 μB. methodology offers way exploration prediction materials, contributing ongoing computational experimental efforts aimed at new magnets.

Language: Английский

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Alkali metal-doped two-dimensional Janus Cr₂Br₃I₃ monolayers with the quantum anomalous Hall effect

Journal of Materials Chemistry C, Journal Year: 2024, Volume and Issue: 12(15), P. 5442 - 5450

Published: Jan. 1, 2024

The Li/Na/K-doped Cr 2 Br 3 I monolayer comprehensively provides an “example” of the study QAHE, i.e. , a structure in which electronic shows whether QAHE can be realized three examples: “Yes”, “Needs to fine-tuned”, and “No”.

Language: Английский

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Vacancy‐Defect Ternary Topological Insulators Bi₂Se₂Te Encapsulated in Mesoporous Carbon Spheres for High Performance Sodium Ion Batteries and Hybrid Capacitors

Small, Journal Year: 2024, Volume and Issue: 20(33)

Published: May 11, 2024

Ternary topological insulators have attracted worldwide attention because of their broad application prospects in fields such as magnetism, optics, electronics, and quantum computing. However, potential electrochemical mechanisms sodium ion batteries (SIBs) hybrid capacitors (SIHCs) not been fully studied. Herein, a composite material comprising vacancy-defects ternary insulator Bi

Language: Английский

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Strain-Control Magnetic Anisotropy of Antiferromagnetism in Two-Dimensional MXene V₂C(OH)₂

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 19, 2024

Using antiferromagnetic order states to store information is desirable due the high rate of data writing, large density storage, and anti-interference capability. Tuning magnetic anisotropy required for writing with a low energy consumption. In this work, we investigated control magnetism two-dimensional MXene V2C(OH)2 based on functional theory. We find that in can be regulated by applying both in-plane tensile vertical compression strain. With strain, band gap also obviously varied. By orbital-resolved anisotropy, confirm strain-inducing changes distribution dz2 orbital near Fermi level, which form dxz spin–orbital coupling, have significant effects anisotropy. The results study show material strain-tunable antiferromagnetism will potential application spintronics devices.

Language: Английский

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Spin polarized nodal loop state at Fermi level in the monolayer PrClS

Frontiers in Chemistry, Journal Year: 2025, Volume and Issue: 13

Published: Feb. 27, 2025

The investigation of two-dimensional materials exhibiting half-metallicity and topological features has become a rapidly growing area interest, driven by their immense potential in nanoscale spintronics quantum electronics. In this work, we present comprehensive study PrClS monolayer, revealing its remarkable electronic mechanical properties. Under ferromagnetic ground state, the monolayer is shown to exhibit half-metallic behavior with 100% spin polarization originating from spin-up channel. Of particular significance discovery spin-polarized nodal loop state within This intriguing characterized critical dispersion type precise alignment Fermi energy level, represents feature great interest for practical spintronic applications. Further analysis topology using maximally localized Wannier tight-binding Hamiltonian unveils distinct edge states. These states emerge clearly crossings are entirely separated bulk band projection, ensuring enhanced experimental detectability. robustness also explored under influence spin-orbit coupling, where it transforms into unique hourglass-shaped while maintaining fundamental characteristics, further solidifying validation deployment advanced technologies. To assess applicability settings, properties were thoroughly evaluated several key parameters analyzed, significant anisotropy. anisotropy underscores importance directional dependence structural engineering highlights material's versatility applications requiring tailored responses. Overall, an exceptional platform investigating phenomena demonstrates strong as exciting material both research technological innovation.

Language: Английский

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Two-dimensional ferromagnetic high order topological insulators CrSX(X=Cl, Br, I)

Physics Letters A, Journal Year: 2025, Volume and Issue: unknown, P. 130538 - 130538

Published: April 1, 2025

Language: Английский

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2D Multifunctional Spin‐Orbit Coupled Dirac Nodal Line Materials

Advanced Functional Materials, Journal Year: 2025, Volume and Issue: unknown

Published: April 27, 2025

Abstract 2D spin‐orbit coupled Dirac nodal line (SOC‐DNL) materials integrated with multifunctional properties are the cornerstone for constructing an abundant application pool, but remain largely limited. Here, a combination of symmetry analysis, high‐throughput screening, and first‐principles calculations employed to identify comprehensive set 473 nonmagnetic antiferromagnetic (AFM) SOC‐DNL materials, spanning 5 layer groups 12 magnetic space groups. Building on potential these it further integrates their topological electride, multiferroic, characteristics, revealing unique systems expanded functionalities promising applications. Specifically, three representative cases highlighted illustrate distinctive features: i) The electride material so‐MoS₂, which exhibits floating surface states highly anisotropic Fermi surfaces; ii) ferroelastic β‐PbO, demonstrates multiferroic behavior driven by hole‐doping‐induced magnetism polarization‐switch‐enabled phase transitions; iii) AFM system Ti 2 O, features lower work function, significantly enhancing its catalytic performance NH 3 synthesis. These findings not only establish database exploration also enhance multifunctionality, paving way diverse applications in quantum science, spintronics, energy‐related technologies.

Language: Английский

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Layer-polarized corner states in two-dimensional bilayer second-order topological insulators induced by electric field

Physical review. B./Physical review. B, Journal Year: 2025, Volume and Issue: 111(19)

Published: May 2, 2025

Language: Английский

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Interatomic doping regulating the electronic structure and magnetic anisotropy of MnI3 monolayer: A first-principles study

Journal of Applied Physics, Journal Year: 2025, Volume and Issue: 137(21)

Published: June 3, 2025

As a member of the two-dimensional transition metal trihalide (MX3) family, MnI3 monolayer has recently garnered significant attention due to its unique intrinsic ferromagnetic half-metallic properties and high Curie temperature. However, inherent in-plane magnetization preference limits potential applications in spintronics. To address this issue, work, we investigate effects 3d V Cr doping on electronic structure magnetic monolayer. The results show that doped systems exhibit excellent structural stability out-of-plane semiconductor properties. In VMn2I6 CrMn2I6 monolayer, adsorption energy can reach −8.421 −5.796 eV/atom, respectively, large anisotropy energies flip their easy axis along z-direction successfully. Moreover, bandgaps increase 2.51 1.26 eV relative half-metal Bader charge analysis reveals enhance transfer moment Mn ions approximately 4.6 μB. interstitial significantly changes exchange interactions path between atoms, leading noticeable reduction This work provides an effective approach theoretical support for regulating orientation materials.

Language: Английский

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Topological crossings in two-dimensional altermagnets: Symmetry classification and topological responses

Physical review. B./Physical review. B, Journal Year: 2025, Volume and Issue: 111(22)

Published: June 4, 2025

We study the symmetry requirements for topologically protected spin-polarized Dirac points in 2D altermagnets. The topology is characterized by a quantized π-Berry phase and degeneracy spin-space group symmetries. Gapped phases with finite Chern and/or spin/chirality numbers emerge under different symmetry-breaking mass terms. investigate surface transport properties of these gapped using representative electronic tight-binding magnonic linear spin-wave models. In particular, we calculate Hall currents discuss implications experiments. Published American Physical Society 2025

Language: Английский

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