Materials Science
We compare the various chirality measures most widely used in the literature to quantify chiral symmetry in extended solids, i.e., the continuous chirality measure, the Hausdorff distance, and the angular momentum. By studying these…
Based on first-principles calculations, we demonstrate that 1H/2H-phase transition metal dichalcogenides MX2 (M=Nb,Ta; X=S,Se,Te) are unconventional metals, which have an empty-site band of $A_1'@1e$ elementary band representation at the…
We investigate the low-temperature spin dynamics of epitaxial lithium aluminum ferrite (LAFO) thin films using broadband ferromagnetic resonance (FMR) spectroscopy from 0.44 K to 68 K. The results reveal a crossover from conventional cubic…
AMDAT (Amorphous Molecular Dynamics Analysis Toolkit) is an open-source C++ toolkit for post-processing molecular dynamics trajectories, focused on high-performance static and dynamic analyses of amorphous, glassy, and polymer materials,…
In materials science, data are scarce and expensive to generate, whether computationally or experimentally. Therefore, it is crucial to identify how model performance scales with dataset size and model capacity to distinguish between data-…
Heterostructures comprising ferromagnet (FM) and heavy metals (HM) with perpendicular magnetic anisotropy (PMA) and interfacial Dzyaloshinskii-Moriya interaction (iDMI) can host chiral domain walls and topological spin textures, making them…
The crystallinity of $\beta$-Ga$_2$O$_3$ thin films grown by metal-organic chemical vapor deposition (MOCVD) is strongly influenced by reactor design and the resulting growth environment. In this work, we investigate the role of reactor…
Ferroelectric metals, characterized by the coexistence of ferroelectricity and metallic conductivity, present a fundamental challenge due to the screening effect of free charge carriers on the long-range electric dipole order. Existing…
Ta4SiTe4 is a one-dimensional van der Waals material that exhibits an exceptionally large thermoelectric power factor below room temperature. However, since this material has been available only in the form of acicular microcrystals,…
This work systematically investigates the potential of the hybrid anion semiconductor AgBiSCl2 for photovoltaic and thermoelectric applications, aiming to provide theoretical guidance for high-performance energy conversion devices.…
We present a physics-informed Bayesian optimization (PIBO) with a concise modification to its acquisition function to incorporate the physical prior knowledge. Specifically, this method multiplies the expected improvement (EI) by a weight…
Optically addressable solid-state spin defects are essential platforms for quantum sensing and information processing. Recently, single spin defects with combined S = 1 and S = 1/2 spin transitions were discovered in hexagonal boron nitride…
High-energy-density lithium metal batteries require electrolytes that enable fast ion transport and form a stable solid-electrolyte interphase (SEI) to sustain high-rate cycling, a process that remains challenging to capture experimentally.…
Perovskite solar cells (PSCs) have been considered as a next-generation disruptive photovoltaic technology, yet their advancement is constrained by the complexity of perovskite recipe with high-dimensional material and process design space.…
Defects in semiconductors have recently attracted renewed interest owing to their potential in novel quantum applications. Here we investigate the electronic and magnetic properties induced by 60{\deg} dislocations in Ge. Using large-scale…
We compute the average density of a three-dimensional multiband crystal of arbitrary symmetry, metal or insulator, to first and second order in a weak homogeneous magnetic field. To linear order and for insulators, the density follows the…
La$_{1-x}$Sr$_{x}$CoO3-$\delta$ is a promising off-stoichiometric metal oxide that undergoes a topotactic perovskite ($\delta$ = 0) to brownmillerite ($\delta$ = 0.5) transition under electrochemical and thermochemical stimuli, with…
Altermagnets host unconventional spin-polarized bands despite zero net magnetization, but controlling their spin structure remains challenging. We propose a multi-field approach to engineer spin polarization in $d$-wave altermagnets using…
Flat phonon bands in fluorite ferroelectrics (HfO2 or ZrO2) shrink polar domains laterally to an irreducible half-unit-cell width (0.27 nm) within which the vertical arrangement of dipoles is expected to remain uniform. We report on the…
The electrochemical reduction of atmospheric CO$_2$ into high-energy molecules with renewable energy is a promising avenue for energy storage that can take advantage of existing infrastructure especially in areas where sustainable…