Materials Science
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 benchmark the local-registry landscape of bilayer InSe using…
With the rapid development of integrated electro-optic and nonlinear optical devices based on lithium niobate (LiNbO$_3$, LN), thermal management is becoming a critical area of focus. However, experimental measurement of thermal transport…
Two-dimensional transition metal dichalcogenides (TMDs) have emerged as promising materials for spin--orbitronics owing to their strong spin--orbit coupling and rich electronic phases. However, their orbital transport properties remain…
Melt--quench molecular dynamics is widely used to construct amorphous materials models, but the resulting ensemble is defined by choices that are often made implicitly: numerical settings, melt temperature, liquid-hold time, quench rate,…
Ultrafast experiments have uncovered inertial magnetization dynamics in ferromagnets, but their microscopic origin remains elusive. Using a non-Markovian quantum master equation we show that inertial dynamics arise from coherent…
This paper investigates the energetic coupling between Field Dislocation Mechanics (FDM) and the Phase Field Crystal (PFC) model proposed in Phys. Rev. B 102, 064109, 2020. While FDM correctly solves the initial boundary value problem of a…
Flat bands have been theoretically predicted for decades but have only recently been realized in quantum materials such as magic-angle twisted bilayer graphene, kagome and Lieb lattices, and rare-earth metal compounds. To date, only twisted…
A predictive understanding of defect transport in GaN under operating electric fields is critical for assessing device reliability in high-power and radiation environments. In this work, a ReaxFF reactive force field for GaN is developed…
Electron scattering from chiral spin textures such as skyrmions is fundamental to the understanding of transport in more complex systems, including skyrmion crystals. Most of the previous studies have focused on the weak-coupling regime,…
A diamond Schottky PIN diode (SPIND) with the highest reported current density to date of ~116 kA/cm2 is demonstrated carrying a total current of ~1.3 A through a 50 micron wide pseudo-vertical diode structure. The diamond SPIND also…
We estimate the effects of radial heterogeneity in the collapse of the electronic band gap on the damage in Al2O3 after impact of a swift heavy ion decelerated in the electronic stopping regime. The Monte Carlo code TREKIS describes the…
Current machine learning (ML) approaches for materials discovery rely heavily on known structural databases, limiting their ability to identify entirely novel structure types. In this work, we develop a multi-minima iterative genetic…
The magnetoelectric coupling in compensated magnets enables stray-field-free manipulation of spin-splitting, holding great promise for spintronics, but inherently hindered by the symmetry mismatch between spatial-inversion-broken…
The electronic transport properties of carbon nanotubes (CNTs) are strongly affected by their surrounding environment, making the underlying substrate a critical factor for device performance. Here, we demonstrate enhanced carrier transport…
Chiral hybrid organic-inorganic perovskites provide a promising platform for investigating the physics of chirality-driven spin-split bands because they combine robust molecular chirality with strong spin-orbit coupling from heavy inorganic…
Ultrafine eutectic heterostructures provide a stringent test of plasticity in high-strength materials, where deformation must be accommodated through interfaces and strain gradients. Room temperature ductility is typically limited by…
Efficient separation of photo-excited electron-hole pairs is essential for developing the high performance photocatalysts towards light-driven water-splitting applications. To this end, pho tocatalytic performances of two-dimensional (2D)…
Understanding the correlation between material properties and microwave losses in superconducting films is a crucial subject for developing low-loss materials for quantum circuits. We focus on vanadium (V) as a novel material for…
Diamond (or its binary zincblende variant)-type structure can form coherent interface with clathrate type II via the common transitional layer known previously as a $(3\times 3)$-dimer-stacking fault (DS) reconstruction of the (111)-diamond…
Quantitative interpretation of atomic-resolution STEM-EELS requires dynamical simulation of the electron probe before and after core-loss transitions, which is computationally expensive. While the PRISM algorithm accelerates this by reusing…