材料科学
Incorporating chiral organic cations into organic-inorganic hybrid materials has been shown to enable the inorganic sublattice to display chiroptical properties. We report a new two-dimensional magnetic (S=1/2) chiral metal halide material,…
The promise of data-driven materials discovery remains constrained by the scarcity of large, high-quality, and accessible experimental datasets. Here, we introduce a generalizable large language model (LLM)-powered pipeline for automated…
Thermodynamic modeling of pure elements is the foundation of the CALPHAD modeling of engineering materials. Recently, multiple physics-based models have been proposed to describe Gibbs energy of pure elements down to 0 K, extending from…
All inorganic halide perovskites offer promising optoelectronic properties at low cost, but their structural softness and thermal instability limit applications. Density functional theory using the FP-LAPW method (WIEN2k) was used to study…
Photothermal (photonic) sintering crystallizes as-deposited amorphous LiCoO2 (LCO) cathodes for solid-state thin-film batteries using millisecond, surface-localized heating. However, process design often relies on 1D models with…
$d$-wave altermagnets possess nearly orthogonal flat Fermi surfaces, which in an idealized limit enable complete spin-channel separation and a theoretical charge-to-spin conversion efficiency (CSE) of 100%. The recently discovered metallic…
Understanding the behavior of 4$f$ electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the electronic properties of isostructural CeCN$_5$ and TbCN$_5$,…
Maxwell counting predicts an isostatic threshold at $\langle r\rangle = 2.4$ for covalent network glasses, but which structural correlations actually produce rigidity near this point is still unclear. In this work, we test four candidates:…
Scanning electron microscopy combined with electron backscatter diffraction (EBSD) and electron channeling provides rich crystallographic contrast, but the mutual influence of channeling-in and channeling-out is often simplified or…
We present a non-Markovian theory of muon spin relaxation that treats the implanted muon as an open quantum spin coupled to a temporally correlated local magnetic environment. Using a Schwinger-Keldysh influence-functional formulation, we…
History-dependent constitutive models serve as macroscopic closures for the aggregated effects of micromechanics. Their parameters are typically learned from experimental data. With a limited experimental budget, eliciting the full range of…
This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property relationships in refractory high-entropy alloys (HEAs). Unlike…
The behavior of surface triple junctions (STJ) at emergent grain boundaries on free surfaces is critical to the microstructure evolution, and therefore to the stability of the next generation interconnect. Yet,despite this significant…
The quantum size effect (QSE) and strain effect are two key factors influencing the surface morphology of thin films, which can increase film surface roughness through QSE-induced thickness oscillation and strain-induced island formation,…
Plastic deformation in amorphous solids is carried by localized shear transformations that self-organize into avalanches. In amorphous carbon modeled with a machine-learned interatomic potential, we find that the energetics and organization…
The remarkable advances achieved in two-dimensional materials are now being directly transposed to low-dimensional oxides. Here we show using first-principles-based atomistic simulations that ultrathin freestanding ferroelectric layers host…
Here, we use atomic resolution scanning transmission electron microscopy (STEM) and first principles calculations to study the atomic and electronic structure of strongly charged domain walls in $\alpha$-In$_2$Se$_3$. STEM imaging and…
Controlling lattice oxygen reactivity in earth abundant OER catalysts requires precise tuning of defect chemistry in the oxide lattice. Here, we combine DFT+U calculations with plasma assisted synthesis to show how O2 and H2O in the…
Toward measuring the thermal properties of exfoliated atomically thin materials, we demonstrate simultaneous measurements of the thermal conductivity and specific heat in suspended membranes. We use the 3{\omega} technique applied to…
Thermoelectrics (TEs) are promising candidates for energy harvesting with performance quantified by figure of merit, $ZT$. To accelerate the discovery of high-$ZT$ materials, efforts have focused on identifying compounds with low thermal…