材料科学
In first-principles design of solid solutions and disordered materials, exhaustive evaluation of all possible substitutional configurations is often impractical because the number of site occupations increases exponentially. Here, we…
Lightweighting is critical to mass-sensitive applications such as aircraft and space transportation. Conventional lightweight strategies often rely on new designs of materials and structures. An alternative approach is to enrich the…
Machine learning has revolutionized materials discovery, but data scarcity remains a critical bottleneck for complex functional properties. As emerging systems, two-dimensional (2D) materials possess limited overall data volumes. Evaluating…
Chiral helimagnets based on intercalated transition-metal dichalcogenides, characterized by nano-scale spin ordering, provide a powerful route to engineer chiral spin textures (e.g. the topologically protected magnetic solitons) and…
Achieving strong magnetoelectric coupling (MEC) together with large ferroelectric polarization remains a central challenge in type-II multiferroics. In conventional spin-driven multiferroics, the induced polarization is usually mediated by…
Reversible ultrafast switching of surface thermodynamics is highly desirable for hydrogen storage and catalysis yet remains elusive at the nanoscale. Here we demonstrate that photoinduced ferroic-order switching in two-dimensional ionic…
Tin monoxide (SnO) is a p-type oxide semiconductor whose electronic properties can be widely modified via atomic-scale engineering. Using density functional theory, we investigate the electronic and magnetic properties of transition-metal…
We revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional theory within a unified 48-atom supercell…
Recently identified altermagnets exhibit a distinctive dual-space nature: they possess spin-split electronic bands akin to ferromagnets in momentum space while maintaining the fully compensated magnetization of antiferromagnets in real…
Catalytic nanoparticles restructure dynamically under reaction conditions, so their working morphology and activity are governed by temperature, pressure, and gas composition. However, converting experimentally specified environments into…
Molecular Dynamics (MD) is performed on supercells of 216 atoms of bismuth, going from 300 K to 573 K in 100 steps and maintaining it in the liquid state, at 573 K, during 500 steps using the Materials Studio (MS) suite of codes. The Pair…
Many compounds belonging to the spinel AB2X4 structure play an important role due to their wide range of practical applications. Most of them are traditionally assigned to the centrosymmetric space group Fd-3m. However, the physical…
The coupling between ferroelectrics and magnetism presents a promising avenue for low-dissipation spintronic devices. However, such couplings remain rare, and the direct realization of magnetic order driven by ferroelectric switching in…
Halide double perovskites (HDPs) have emerged as promising alternatives to their lead-based counterparts. However, their structural dynamics is less explored than that of conventional halide perovskites. In this work, we investigate…
Magnetoelastic coupling mediated by magnetic dipolar interactions is theoretically investigated in ferromagnetic thin films under an in-plane magnetic field. We develop a theoretical description that incorporates dipolar fields derived from…
Point defects in solid-state materials are now routinely simulated using large supercell structures, requiring efficient quantum mechanical solutions. Data-driven and machine learning (ML) models trained on computational data can enable…
Among two-dimensional magnetic materials, CrSBr has attracted considerable attention owing to its coexistence of ferromagnetic and antiferromagnetic ordering, which depends sensitively on crystallographic orientation. An additional…
This work addresses the advanced degradation of plasticised PVC boards, which constitute Joseph Beuys multiples Phosphorus-Cross Sled, focusing on the mechanisms responsible for the extensive exudation of a viscous liquid. A…
Flat bands underlie a diverse range of quantum phenomena, from strongly correlated phases to superconductivity. We theoretically establish that a two-dimensional electron gas under a linear magnetic-field gradient and a transverse electric…
Germanium magnesium-telluroborate glasses with the composition 78B2O3-10GeO2-5TeO2-7-x MgO-xTm2O3, x = 0, 0.25, 0.5, 1, and 1.5 mol% were fabricated by using the melt quenching process. With the increase of Tm2O3 concentration, the density…