Materials Science
Verification and validation of electronic structure codes are essential to ensure reliable and reproducible results in computational materials science. While density functional theory has been extensively benchmarked, systematic assessments…
We investigate the generation of phononic frequency combs arising from nonlinear coupling between Higgs-like and Goldstone-like phonon modes in hexagonal InMnO3. The Higgs-like mode, an infrared-active optical phonon, is resonantly driven…
Ternary hydrides have emerged as the primary focus of the new wave of research into superconducting hydrides. In this work, Mg-Ti-H ternary hydrides are explored under high pressures up to 300 GPa using the prediction method of the particle…
This paper introduces ELAS3D-Xtal, a high-performance Fortran/OpenMP upgrade of the NIST ELAS3D voxel-based finite element solver for computing 3D elastic fields in polycrystals with defects. The code supports crystal anisotropy by…
Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond lengths and angles, and (2) neglect the MOF-adsorbate…
Topological magnetic lattices offer a fertile ground for exploring fundamental physics and developing novel spintronic devices. However, current research is predominantly confined to single-Q topologies hosting uniform type of…
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…