材料科学
Ensemble Density Functional Theory (EDFT) is a promising extension to Density Functional Theory (DFT) for calculating excited states. While Kohn-Sham eigenvalue differences underestimate gaps, EDFT has been shown to provide more accurate…
The development of structural materials capable of sustained operation above 1200 {\deg}C is critical for next-generation energy and aerospace systems; however, Ni-based superalloys are fundamentally constrained by their melting…
A geometrically nonlinear continuum mechanical theory is formulated for deformation and failure behaviors of amorphous polymers. The model seeks to capture material response over a range of loading rates, temperatures, and stress states…
Chiral perovskites owing to their broken mirror symmetry exhibit selective absorption of circularly polarized light manifesting a strong circular dichroism (CD). CD spectroscopy has been a key technique to understand chiral perovskites and…
Combined high-energy X-ray diffraction microscopy (HEDM) and crystal plasticity finite element (CPFE) modeling studies have emerged as a preferred paradigm to shed insight into the evolution of elasticity and plasticity at the intragrain…
Refractory multi-principal element alloys (RMPEAs) have attracted growing interest for their exceptional high-temperature strength, yet their complex compositions hinder a mechanistic understanding of plastic deformation. Here, we perform…
Freestanding perovskite oxide membranes provide a novel platform for elastic strain engineering, enabling the manipulation of phonon transport free from substrate clamping. In this work, we investigate the thermal transport properties of…
Theoretical spectroscopy, and more generally, electronic-structure theory, are powerful concepts for describing the complex many-body interactions in materials. They comprise a variety of methods that can capture all aspects, from…
We have performed density functional theory (DFT) calculations to characterize the energetics, and the atomic and electronic structure, of stacking faults in GaN, both in the stable hexagonal wurtzite (wz) phase and in the metastable cubic…
Copper nanoparticles (Cu NPs) have a broad applicability, yet their synthesis is sensitive to subtle changes in reaction parameters. This sensitivity, combined with the time- and resource-intensive nature of experimental optimization, poses…
In this study, we investigate the impact of formamidinium bromide (FABr) over-stoichiometry in the precursor solution on the optoelectronic properties and morphology of the resulting films of formamidinium lead bromide (FAPbBr_3). Optical…
Predicting optoelectronic properties of large-scale atomistic systems under realistic conditions is crucial for rational materials design, yet computationally prohibitive with first-principles simulations. Recent neural network models have…
The checkerboard lattice has been proposed to host topological flat bands as a result of destructive interference among its various electronic hopping terms. However, it has proven challenging to realize experimentally due to the difficulty…
Multicomponent Heusler alloys exhibit various magnetic properties arising from their diverse atomic compositions and crystal structures. Identifying the general physical principles that govern these behaviors is essential for advancing…
The enthalpy of mixing in the liquid phase is an important property for predicting phase formation in alloys. It can be estimated in a large compositional space from pair wise interactions between elements, for which machine learning has…
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
Solidification control is crucial in manufacturing technologies, as it determines the microstructure and, consequently, the performance of the final product. Investigating the mechanisms occurring during the early stages of nucleation…
Photo-plasticity in semiconductors, wherein their mechanical properties such as strength, hardness and ductility are influenced by light exposure, has been reported for several decades. Although such phenomena have drawn significant…
We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…
The epitaxial integration of anisotropic materials with mainstream cubic semiconductors opens new routes to advanced electronic and photonic devices with directional properties. In this work, we synthesize heteroepitaxial thin films of…