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 …
High-throughput DFT-based discovery of next generation two-dimensional (2D) superconductors
High-throughput density functional theory (DFT) calculations allow for a systematic search
for conventional superconductors. With the recent interest in two-dimensional (2D) …
for conventional superconductors. With the recent interest in two-dimensional (2D) …
Inverse design of next-generation superconductors using data-driven deep generative models
Finding new superconductors with a high critical temperature (T c) has been a challenging
task due to computational and experimental costs. We present a diffusion model inspired by …
task due to computational and experimental costs. We present a diffusion model inspired by …
A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe2
Previous works have controversially claimed near-room-temperature ferromagnetism in two-
dimensional (2D) VSe2, with conflicting results throughout the literature. These …
dimensional (2D) VSe2, with conflicting results throughout the literature. These …
Theoretical Study on the Raman Effect Due to Magnons in Two-Dimensional Magnets
S Liu, M Long, YP Wang - Nano Letters, 2023 - ACS Publications
Raman spectroscopy is one of the most useful experimental tools for studying elementary
excitations in two-dimensional (2D) materials. The Raman scattering due to phonons was …
excitations in two-dimensional (2D) materials. The Raman scattering due to phonons was …
[HTML][HTML] The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6
A member of the RMn6Sn6 rare-earth family materials, TbMn6Sn6, recently showed
experimental signatures of the realization of a quantum-limit Chern magnet. In this work, we …
experimental signatures of the realization of a quantum-limit Chern magnet. In this work, we …
Accelerated Data-Driven Discovery and Screening of Two-Dimensional Magnets Using Graph Neural Networks
A Elrashidy, J Della-Giustina… - The Journal of Physical …, 2024 - ACS Publications
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 …
On-site and intersite Hubbard corrections in magnetic monolayers: The case of and
Hubbard-corrected density-functional theory has proven to be successful in addressing self-
interaction errors in 3D magnetic materials. However, the effectiveness of this approach for …
interaction errors in 3D magnetic materials. However, the effectiveness of this approach for …
Magnetic properties of CrX 3 (X= Cl, Br, I) monolayers in excited states
The presence of intrinsic ferromagnetism in a new class of magnetic semiconductors CrX3
(X= Cl, Br, I) in a reduced dimension is associated with magnetic anisotropy energy (MAE) …
(X= Cl, Br, I) in a reduced dimension is associated with magnetic anisotropy energy (MAE) …
Beyond the random phase approximation for calculating curie temperatures in ferromagnets: application to Fe, Ni, Co and monolayer CrI3
The magnetic properties of solids are typically analyzed in terms of Heisenberg models
where the electronic structure is approximated by interacting localized spins. However, even …
where the electronic structure is approximated by interacting localized spins. However, even …