Materials Science
Metastable aluminum-alloyed $\delta$-plutonium shrinks rapidly and pure $\alpha$-plutonium swells rapidly at 4 K. At ambient temperature alloyed $\delta$-plutonium swells about $10^{-3}$ as fast as it shrinks at 4 K, but its bulk density…
We calculate the theoretical non-degenerate two photon absorption and three color injected current response tensors for bulk GaAs and Ge$_{1-x}$Sn$_x$ for a range of alloy compositions. In particular, by including a ''pump'' beam we compare…
Structure factor twist averaging (sfTA) is a newer method that has been shown to reproduce twist-averaged (TA) CCSD energies for bulk systems at a low computational cost. In this work, we extend this method for the treatment of…
Transition metal dichalcogenides (TMDs) attract significant attention as potential building blocks in next-generation electronic devices. On the other hand, a comprehensive understanding of how various defects affect local electronic…
Vibrational entropy plays a central role in determining phase stability and temperature dependent behavior in materials, yet its calculation from first-principles phonon methods remains computationally demanding. In this work, we combine…
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical…
The integration of epitaxial barium titanate (BTO) on silicon represents a highly promising pathway for next-generation, energy-efficient photonic integrated circuits due to BTO's exceptionally high Pockels coefficients. However, the…
Deformation mechanisms in CrCoNi-based oxide-dispersion-strengthened multi-principal element alloys (CrCoNi-based ODS-MPEA) have been extensively studied under quasi-static and low strain rate loading over a wide temperature range, yet…
We propose a symmetry-based framework for constructing effective harmonic phonon models using a symmetry-adapted multipole basis. By decomposing the force-constant matrix into bond-centered electric multipoles, we identify the minimal…
Altermagnets, characterized by time-reversal symmetry breaking without net magnetization and momentum-dependent spin-split bands, offer a promising platform for spintronics due to their anisotropic spin textures and potential for tunable…
While material innovation can enable sustainable development, environmental and social impacts of emerging materials are often assessed only after design choices are "locked in." Here, we argue for a shift in perspective: life cycle…
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…