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Recent progress in the JARVIS infrastructure for next-generation data-driven materials design
The joint automated repository for various integrated simulations (JARVIS) infrastructure at
the National Institute of Standards and Technology is a large-scale collection of curated …
the National Institute of Standards and Technology is a large-scale collection of curated …
Spin-dependent multilevel interactions at a nonmagnetic/magnetic van der Waals interface and multifunctional properties
MX Ren, YJ Zhang, YM Gao, MY Tian, CD **, H Zhang… - Physical Review B, 2024 - APS
Since the theoretical and experimental demonstration of the quasibonding (QB) interactions
between van der Waals (vdW) layers of two-dimensional (2D) materials, diverse effects and …
between van der Waals (vdW) layers of two-dimensional (2D) materials, diverse effects and …
Accelerated data-driven discovery and screening of two-dimensional magnets using graph neural networks
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 …
2D magnetic materials which have transformative potential in spintronic applications. Using …
Towards improved property prediction of two-dimensional (2D) materials using many-body Quantum Monte Carlo methods
Genesis and atomic structure of the charge density wave phase of
Using variable temperature total x-ray scattering, we study the emergence of charge density
wave (CDW) order in the archetypal transition-metal dichalcogenide (TMDC) 1 T-VSe 2. We …
wave (CDW) order in the archetypal transition-metal dichalcogenide (TMDC) 1 T-VSe 2. We …
Stacking Polymorphism of PtSe: Its Implication to Layer-dependent Metal-insulator Transitions
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we
examined the structural stability and interlayer binding properties of PtSe $ _2 $, a …
examined the structural stability and interlayer binding properties of PtSe $ _2 $, a …
Predictions of delafossite-hosted honeycomb and kagome phases
Delafossites, typically denoted by the formula ABO2, are a class of layered materials that
exhibit a wide range of electronic and optical properties. Recently, the idea of modifying …
exhibit a wide range of electronic and optical properties. Recently, the idea of modifying …