Materials Science
Dodecagonal oxide quasicrystals (OQCs) have so far been limited to a few elemental systems, with no general formation mechanism established. Here, we demonstrate a versatile approach to OQC formation via a host-atom-induced transformation…
Memristor technology shows great promise for energy-efficient computing, yet it grapples with challenges like resistance drift and inherent variability. For filamentary Resistive RAM (ReRAM), one of the most investigated types of memristive…
Metallic amorphous ferrimagnets of 3d transition metals (TM) and rare earths (RE) with 4f electrons exhibit rich magneto transport behavior due to the interplay between the 3d and 4f magnetic sublattices and their interaction with mobile…
We describe the development of 1x1 mm2 InAs thermoradiative diodes grown by molecular beam epitaxy with emphasis on their reverse saturation current and break-down voltage. P-i-n diode structures grown at 450 C, with As2 flux around 3 times…
We resolve the long-standing discrepancy between theoretical material constants and experimental observations of the dielectric response in scandium aluminum nitride (ScAlN). While first-principles calculations of the rigid lattice predict…
Synthetic antiferromagnets offer a robust platform for stabilizing fractional topological textures, effectively circumventing the limitations of ferromagnetic systems. In this study, we utilize large-scale Monte Carlo simulations to…
Hydrogen (H2) possesses the highest gravimetric energy density of any chemical fuel and is the most abundant element in the universe. However, its extremely low volumetric energy density at standard conditions imposes a fundamental…
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…