材料科学
Phase-field fracture models are known to overestimate the crack area, a discrepancy that compromises the accuracy of fracture predictions. This issue stems from the diffuse crack representation and numerical artifacts, such as strain…
Lead poisoning and notorious ambient instability in lead-based halide perovskites pave the way for the exploration of alternative materials for affordable and efficient solar cell fabrication. An important prerequisite to this end is the…
Semiconductor quantum dots (QDs) grown by molecular beam epitaxy are excellent quantum emitters, but their random spatial distribution hinders deterministic coupling to optical microcavities. We demonstrate a room-temperature atomic force…
The quantum geometric properties of Bloch electrons fundamentally govern light-matter interactions and optical selection rules in solids. In semiconducting transition-metal dichalcogenides, circularly polarized excitation near the band edge…
This study explores the pressure evolution of the double perovskite Ba$_2$NiTeO$_6$ by employing experimental and computational techniques. For the study of structural and vibrational properties, synchrotron X-ray diffraction (XRD) and…
Kinetic Rate Equation (kRE) modeling is widely used to simulate defect and impurity evolution in solids over experimentally relevant time and length scales. However, conventional kRE formulations include only random-position sink strengths,…
Large language models (LLMs) are increasingly applied to materials science. However, the relationship between prediction accuracy, input representation, and model scale remains unclear, and reliable methods for assessing prediction…
Van der Waals (vdW) heterostructures, formed by stacking two-dimensional materials, offer highly tunable electronic and optical properties, with the twist angle between layers acting as a critical tuning parameter. While its impact on…
The fracture energy of brittle materials rises with crack velocity, and this effect is typically attributed to surface roughening from path instabilities. Here we show, using molecular dynamics simulations of silica glass with a…
Structural phase transitions often couple to magnetic and electronic degrees of freedom, enabling emergent phenomena in solids. In high-entropy oxides (HEOs), which typically stabilize in highly symmetric cubic phases, such transitions are…
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort…
Since the beginning of the 21st century, novel energy conversion and control principles utilizing the spin degree of freedom have been discovered in the field of spin caloritronics, which integrates spintronics with thermal transport and…
We have developed Density Functional Tight Binding (DFTB) models for cerium that accurately predict both the electronic band structure and energetic ordering of different allotropes. We show that global optimization of the electronic…
In ferroelastic materials, spontaneous symmetry breaking leads to the formation of twin domains. Although the bulk crystal typically remains centrosymmetric, inversion symmetry can be locally broken at the domain walls, potentially changing…
Disordered rock-salt with Li-excess (DRX) cathode phases within the Li-Mn-Ti-O (LMTO) composition space have recently been extensively studied, as they promise to deliver exceptional energy density at low cost in Li-ion batteries. The…
NiO/ZnO-based thin films, including single-layer and heterostructure configurations, were synthesized to investigate the influence of stacking order on their electrochemical performance for supercapacitor applications. To improve the…
This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…
Ti/Cu multilayers with periods ranging from 4 to 52.5 nm were synthesized by magnetron sputtering to examine how the period thickness affects morphology, crystallization, texture development, and preservation of periodicity. The structural…
We present a precise and general method to map the activity of electrocatalysts across multiple sites. Starting from a mean-field statistical mechanics model, we introduce an effective adsorption free energy descriptor that explicitly…
The effective mass approximation is widely used across models of carrier transport, optical response, and excitons in semiconductors and insulators, but its validity hinges on the assumption that the band dispersion $E_n(\mathbf{k})$ at the…