材料科学
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing…
The Wang-Teter-like nonlocal kinetic energy density functional (KEDF) in the framework of orbital-free density functional theory, while successful in some bulk systems, exhibits a critical Blanc-Cances instability [J. Chem. Phys. 122,…
Stress analysis is an important part of material design. For materials with complex microstructures, such as two-phase random materials (TRMs), material failure is often accompanied by stress concentration. Phase interfaces in two-phase…
Ab initio techniques for studying the optical and vibrational properties of materials are well-established, but only a few recent studies have focused on the interaction between excitons and atomic vibrations. In this paper, we revisit the…
Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…
Antimony sulfide is an emerging phase change material for optical and electrical memory and computation elements. It has additionally been reported as a ferroelectric, with recent evidence from hysteresis in piezoresponse force microscopy.…
The development of laser materials with absorption/emission spectra in the atmospheric transparency band 2-5 microns is of great interest for modern applications. Triple-doped zinc selenide crystals activated with chromium, cobalt, and iron…
Understanding how practical lithium storage capacity varies with charge-discharge rate is crucial for designing durable anode free lithium batteries. We examine the lithiation behavior of single element metal electrodes-Al (alloying), Mg…
Polycrystalline solid-state ionic conductors (PolySSICs) are key energy materials for all-solid-state Li-ion batteries (LIBs). However, achieving room-temperature ionic conductivity comparable to that of liquid electrolytes ($\sigma \sim…
Magnonic excitations are investigated in chromium oxychloride (CrOCl), a van der Waal (vdW) antiferromagnet prone to a multitude of magnetic phase transitions, with absorption experiments in a broad continuous energy range. At low magnetic…
Perovskite solar cells (PSCs) have experienced a remarkable rise in power conversion efficiency (PCE) over the past 15 years, positioning them as a promising alternative or complement to silicon for large-scale photovoltaic deployment.…
Excitons in the weakly interacting regime can be well-described by many-body perturbation theories such as the Bethe-Salpeter equation formalism. However, for materials such as transition metal dichalcogenides moir\'e heterostructures under…
We present recent achievement on manufacturing optical filter and multilayers done with two complementary RF magnetron sputtering approaches: deposition duration control and in situ optical reflectance monitoring. Those approaches were…
Alternating (AC) magnetic fields can induce not only an alternating magnetization in materials, but also an alternating temperature via the magnetocaloric effect. The latter effect is typically neglected when performing AC susceptibility…
We investigate ferroaxial magnets, a new class of spin-order-driven multiferroic magnets in which magnetic ordering induces mirror-symmetry breaking while preserving both time-reversal and spatial-inversion symmetries. These systems exhibit…
The U.S. High-Performance Research Reactor program aims to convert high-power research reactors from highly enriched uranium to low-enriched uranium using a monolithic U-10Mo fuel design. A critical aspect of U-10Mo fuel performance is…
Unravelling the origins of single-atom catalyst reactivity is a central challenge in heterogeneous catalysis research. A key question is whether the activity arises solely from atomic isolation or from distinct structural and electronic…
We investigate how chemical substitution reshapes the energetics of twin formation in non-modulated (NM) Ni-Mn-Ga martensite. Using density functional theory, we compute generalized planar fault energy (GPFE) curves for the…
Machine-learned interatomic potentials (MLIPs) are deployed for high-throughput materials screening without formal reliability guarantees. We show that a single MLIP used as a stability filter misses 93% of density functional theory…
Altermagnetism is a recently identified magnetic state in which time-reversal symmetry is broken despite a collinear compensated spin structure. The response of altermagnets is determined not only by their $d$-, $g$-, or $i$-wave spin…