Materials Science
Computational X-ray absorption near-edge structure (XANES) is widely used to probe local coordination environments, oxidation states, and electronic structure in chemically complex systems. However, the use of computational XANES at scale…
Magnetic textures are central to emerging spintronic and unconventional computing technologies due to their rich dynamics, topological properties and nanoscale dimensions. A major challenge remains achieving tunable, reversible, and…
We have studied the domain switching under NIR fs-laser irradiation in MgO:LN single crystals with special attention to the relative positions of the light-induced domains, microtracks and regions with modified refractive index in the…
Grain boundary sliding (GBS) is a key deformation mechanism at high homologous temperatures in polycrystalline materials, however, its intrinsic behavior is often obscured by additional strain accommodation processes. In this study,…
Laser nitriding represents a versatile approach for tailoring the surface properties of metals. Up to now, its effect on the superconducting response of niobium nitrides remains largely unexplored. In this work, the nitriding process of…
Two-dimensional materials are expected to play an important role in next-generation electronics and optoelectronic devices. Recently, twisted bilayer graphene and transition metal dichalcogenides have attracted significant attention due to…
High-Resolution Electron Backscatter Diffraction (HR-EBSD) has advanced rapidly in recent years, significantly improving elastic strain measurements and dislocation density evaluation with submicron spatial resolution. To achieve better…
Direct orientation contrast imaging of zinc-blende III-V materials is studied using scanning electron microscopy. A quantitative approach is taken using a 3 {\mu}m thick orientation-patterned GaP grown on GaAs sample, studying the…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
Altermagnets (AMs) and fully compensated ferrimagnets (FC-FIMs) are emerging classes of magnetic materials that combine the advantages of antiferromagnets and ferromagnets. Here, we elucidate the mechanism behind the uniaxial strain-driven…
Twisted graphene layers (TGLs) provide a powerful platform for investigating multiple quantum phenomena, yet their scalable deployment is hindered by the lack of reliable synthesis with precise angle. Here, benefited from a deeper…
Gray tin ({\alpha}-Sn) layers with 30 nm thickness were grown on InSb (001) substrates using molecular beam epitaxy. The surface preparation of the substrates was adjusted to achieve either n-type or p-type doping in the {\alpha}-Sn layer.…
Ferroelectric memristive devices based on hafnia are promising systems for neuromorphic electronics, yet the interplay between polarization-modulated resistive changes and defect-mediated transport often leads to complex and debated…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
We present an exascale workflow for materials discovery using atomistic graph foundation models built on HydraGNN. We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task…
The electronic band structure of CaSnN$_2$ in the wurtzite-based $Pna2_1$ structure is calculated using the Quasiparticle Self-consistent (QS)GW$^{BSE}$ method, including ladder diagrams in the screened Coulomb interaction W$^{BSE}$ and is…
Silicon nitride has emerged as a promising photonic platform for integrated single-photon sources, yet the microscopic origin of the recently observed bright quantum emissions remains unclear. Using hybrid density functional theory, we show…
This study presents a nondestructive, high-resolution method for three-dimensional imaging of threading dislocations in beta-$Ga_{2}O_{3}$ (010) using phase-contrast microscopy (PCM). A one-to-one correspondence between dislocation…
Within density-functional theory, Moreau-Yosida regularization enables both a reformulation of the theory and a mathematically well-defined definition of the Kohn-Sham approach. It is further employed in density-potential inversion schemes…
The interplay between topological materials and local symmetry breaking gives rise to diverse topological quantum phenomena. A notable example is the parity anomalous semimetal (PAS), which hosts a single unpaired gapless Dirac cone with a…