From the 1 of 8 linked papers with an AI index.
8 papers
Hybridization-controlled re-entrant electronic phase switching and moire-confined states in twisted bilayer PtTe2
Seoung-Hun Kang, Jeonghwan Ahn, Young-Kyun Kwon
The study uses first‑principles calculations with spin‑orbit coupling to show that twisting a PtTe₂ bilayer causes a non‑monotonic, re‑entrant transition between gapless and gapped…
Many-body benchmarking of DFT local-registry energetics in bilayer InSe
Jeonghwan Ahn, Abdulgani Annaberdiyev, Jovan Nelson +2
Density functional theory (DFT) is widely used to model twisted bilayers, but the accuracy of the local stacking energetics underlying such models remains uncertain. Here, we bench…
Thickness-Dependent Interlayer Coupling and Semiconductor-to-Semimetal Crossover in Arsenene Multilayers
Jeonghwan Ahn, Seoung-Hun Kang, Jaron T. Krogel
Interlayer interactions in layered materials are often assumed to transfer from the bilayer to the bulk, but this assumption can fail when chemically active out-of-plane orbitals p…
Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of Monolayer MnBiTe with Diffusion Monte Carlo
Jeonghwan Ahn, Swarnava Ghosh, Seoung-Hun Kang +6
Monolayer MnBiTe (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density fu…
Nonmagnetic Ground State of Rutile RuO from Diffusion Quantum Monte Carlo
Jeonghwan Ahn, Seoung-Hun Kang, Panchapakesan Ganesh +1
Rutile RuO has been proposed as an altermagnet, but its bulk magnetic ground state is still under debate because density-functional calculations give conflicting predictions. U…
Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +3
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource…