Materials Science
The physical properties of matter are typically described by coefficient matrices governed by crystal symmetry. Applying spatial operations, such as rotation, inversion, and mirror, to these matrices provides an effective approach for…
Van der Waals (vdW) heterostructures enable tailored electronic and magnetic phases by stacking atomically thin layers with pristine interfaces. Here, we investigate fully 2D Cr2Ge2Te6/WTe2 heterostructures and identify a strong enhancement…
Lead-halide perovskites are a promising material platform as semiconductors in next-generation solar cells because of their solution processability, defect tolerance, and tunable optoelectronic properties. While iodide-bromide perovskite…
The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science. Generative models, especially state-of-the-art diffusion models, offer the promise of modeling complex data…
Hydroxyapatite (HAp) is the primary mineral component of various mineralized tissues in the human body, including bone and teeth, where it performs critical roles of structural support and load transmission. In the context of dental health,…
While highly successful, density functional theory is known to have limitations owing to its neglect of many-body electron-electron interactions. This neglect leads to errors in the single-particle energies, leading to underestimated band…
Chromium-based materials with complex lattice geometries provide an important platform for investigating correlated electronic and magnetic states. However, Cr-based compounds with unusual crystal geometries are still rarely reported. Here,…
The pore-surface and surface-surface correlation functions are structural characteristics that play an important role in theoretical materials science and in small-angle scattering theory. Exact analytical expressions for the surface…
Platinum oxides are vital catalysts, but their limited thermal stability hinders applications. Recent studies have uncovered a structural transition in two-dimensional platinum oxides that significantly enhances their thermal resilience by…
Nonlinear Resonant Ultrasound Spectroscopy is a nonlinear ultrasonic technique which allows monitoring small variations in the microstructure of a medium and thus allows materials characterization and monitoring of damage evolution.…
Two-magnon modes are terahertz-frequency magnetic excitations in antiferromagnets, governed by exchange interactions, involving magnons from the entire Brillouin zone and dominated by zone-edge magnons. The ability to couple to light…
Ferroelectric switching governs the functional properties of ferroelectric perovskites. It is widely accepted that this switching depends on domain nucleation and pinning and that these processes can be controlled by the defect structure.…
Molybdenum disulfide (MoS$_2$), a layered van der Waals material, has attracted considerable attention as a promising alternative to graphene for applications in field-effect transistors and nanophotonic devices because of its sizable band…
We study electronic properties of the ternary tellurides TaXTe$_4$ (X=Rh, Ir) using density functional theory and investigate chiral anomaly mediated planar Hall response from ab initio calculations. We show that TaRhTe$_4$ is a hybrid Weyl…
The search for kagome magnets with unconventional magnetic and electronic properties has gained significant attention in recent years. We report the magnetic, electronic, and thermoelectric properties of Fe3Ge single crystals, where the Fe…
Alloy discovery is constrained by vast compositional spaces, competing objectives, and prohibitive experimental costs. Although simulations and machine learning have each accelerated parts of this process, unifying scientific knowledge,…
Muonium (Mu), a bound state of a positively charged muon and an electron, can diffuse through crystal lattices and interact with defect centers in insulators and semiconductors. We demonstrate that this Mu's diffusive property can be used…
Accurate interatomic potentials (IAPs) are essential for modeling the potential energy surfaces (PES) that govern atomic interactions in materials. However, most existing IAPs are developed for bulk materials and often struggle to…
This study presents a 3D version of multiscale approach for investigating magnetization dynamics in multiscale, hybrid micromagnetic-atomistic simulations. The present work introduces engineered discontinuities (i) a double-slit structure,…
Kirchhoff's kinetic analogy relates the equilibrium solutions of an elastic rod or strip to the motion of a spinning top. In this analogy, time is replaced by the arc length parameter in the phase portrait to determine the equilibrium…