材料科学
Precise orientation of symmetry-mismatched epilayers on van der Waals (vdW) substrates via heteroepitaxy has commonly been achieved through surface treatment processes to accommodate weak interlayer registry and bonding strength, thereby…
Long-term chemical durability of glass, crucial for immobilizing nuclear waste, is governed by glass properties such as composition, surface geometry, as well as external factors like thermodynamic conditions and surrounding medium. Despite…
Twist-engineering of topological phases in two-dimensional materials offers a powerful route to modulate electronic structure beyond conventional strain or chemical control. In particular, group 15 (pnictogens) monolayers such as bismuthene…
The coexistence of topological states with different dimensionalities in a single crystalline system offers a unique platform to study the interplay of distinct fermionic excitations. Here, integrating first-principles calculations with…
Topologically nontrivial magnetic textures such as skyrmions offer promising opportunities for spintronic applications. In recent years, it has been shown that the magnetic properties of layered materials can be affected by depositing…
We developed a machine learning interatomic potential (MLIP) for Ge-rich GeSbTe alloys of interest for applications in phase change memories embedded in microcontrollers. The MLIP was generated by fitting with a neural network method a…
The coexistence of step bunching and step meandering remains contradictory in the understanding of the unstable step-flow growth. Considered separately, the two instabilities have generated rich but largely independent modeling traditions.…
Ferromagnetic elastic slender structures offer the potential for large actuation displacements under modest external magnetic fields, due to the magneto-mechanical coupling. This paper investigates the phase portraits of the Hamiltonian…
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable…
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…