Structural, electronic, and magnetic properties of 
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Liu, Yuhang; Kwon, Sohee; Coster, George J. de; Lake, Roger K.; Neupane, Mahesh R.

doi:10.1103/physrevmaterials.6.084004

Cited by 10 publications

(3 citation statements)

References 55 publications

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“…This approach has been utilized as the basis for a high-throughput DFT study to stabilize monolayers that exhibit structural instabilities in C2DB . Finally, accounting for strong electron correlations through a Hubbard U as low as 1 eV has been found to stabilize the imaginary phonon modes in 1T-CrTe 2 . However, considering the aforementioned approaches to stabilizing the materials generated here go beyond the scope of this work; our aim is to provide motivation and a blueprint for accelerating the discovery and screening of materials with specified properties.…”

Section: Resultsmentioning

confidence: 99%

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

Elrashidy,

Della-Giustina,

Yan

2024

J. Phys. Chem. C

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

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Section: Resultsmentioning

confidence: 99%

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

Elrashidy,

Della-Giustina,

Yan

2024

J. Phys. Chem. C

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“…Interestingly, the CrTe 2 monolayer with strain-free was a FM state. After the tensile strain was applied, its T C could rise to 1022.8 K [ 106 ], and the magnetic moment of Cr atom increased linearly, which may be caused by the increase of the density of states at Fermi energy N EF . Magnetic anisotropy exhibited a different sensitivity to uniaxial and biaxial strain, as shown in Figure 4 l. A monolayer was more sensitive to tensile strain, while a bilayer was more sensitive to compressive strain, and bulk was insensitive to the applied strain.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

“…For the bilayer, values for Te atoms at the van der Waals gap (Te v ) and Te atoms at the free surface Te s are shown. (Reproduced with permission from [ 106 ]. Copyright 2022, American Physical Society).…”

Section: Figurementioning

confidence: 99%

Strain Engineering of Intrinsic Ferromagnetism in 2D van der Waals Materials

Ren,

Xiang

2023

Nanomaterials

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Since the discovery of the low-temperature, long-range ferromagnetic order in monolayers Cr2Ge2Te6 and CrI3, many efforts have been made to achieve a room temperature (RT) ferromagnet. The outstanding deformation ability of two-dimensional (2D) materials provides an exciting way to mediate their intrinsic ferromagnetism (FM) with strain engineering. Here, we summarize the recent progress of strain engineering of intrinsic FM in 2D van der Waals materials. First, we introduce how to explain the strain-mediated intrinsic FM on Cr-based and Fe-based 2D van der Waals materials through ab initio Density functional theory (DFT), and how to calculate magnetic anisotropy energy (MAE) and Curie temperature (TC) from the interlayer exchange coupling J. Subsequently, we focus on numerous attempts to apply strain to 2D materials in experiments, including wrinkle-induced strain, flexible substrate bending or stretching, lattice mismatch, electrostatic force and field-cooling. Last, we emphasize that this field is still in early stages, and there are many challenges that need to be overcome. More importantly, strengthening the guideline of strain-mediated FM in 2D van der Waals materials will promote the development of spintronics and straintronics.

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