Accuracy of metaGGA functionals in describing transition metal fluorides
DB Tekliye, G Sai Gautam - Physical Review Materials, 2024 - APS
Accurate predictions of material properties within the chemical space of transition metal
fluorides (TMFs), using computational frameworks such as density functional theory (DFT), is …
fluorides (TMFs), using computational frameworks such as density functional theory (DFT), is …
Advancements in High‐Throughput Screening and Machine Learning Design for 2D Ferromagnetism: A Comprehensive Review
Abstract 2D intrinsic magnetic materials possess unique physical properties distinct from
bulk materials, providing an ideal research platform for the development of low‐dimensional …
bulk materials, providing an ideal research platform for the development of low‐dimensional …
High-throughput exploration of stable semiconductors using deep learning and density functional theory
G Min, W Wei, Q Fan, T Wan, M Ye, S Yun - Materials Science in …, 2025 - Elsevier
Semiconductors can lead to new applications and technological innovations. In this work,
we developed a computational pipeline to discover new semiconductors by combining deep …
we developed a computational pipeline to discover new semiconductors by combining deep …
Magnetic anisotropy and phononic properties of two-dimensional ferromagnetic Fe3GeS2 monolayer
Y Wei, H Liu, K Wang - Iscience, 2024 - cell.com
Summary In 2023, Fe 3 GeS 2 monolayer with Curie temperature of 630 K is predicted,
which is promising to be used in next-generation spintronic devices. However, its magnetic …
which is promising to be used in next-generation spintronic devices. However, its magnetic …