Materials Science
Oxygen vacancies in ceria CeO$_2$ donate electrons that localize as Ce$^{3+}$ ($4f^1$, $S=1/2$) small polarons, creating rare-earth spin centers through native defect chemistry rather than implantation or extrinsic doping. We investigate…
We curated 320 cubic ($Fd\bar{3}m$) spinel entries from the Materials Project-nitrides, oxides, sulfides, and selenides, including single-cation mixed-valence $A_3X_4$ compounds-and trained tree-ensemble surrogates for the formation energy,…
Quantum light sources capable of generating single photons are fundamental building blocks for photonic quantum technologies. In the ongoing search for an ideal quantum emitter, inorganic halide perovskite nanocrystals have emerged as a…
Electronic flat bands in an elemental two-dimensional material provide an attractive setting for electron interactions competing with suppressed kinetic energy. Here we propose a buckled silicon kagome lattice (SiKL), an unfunctionalized…
We report a unified analysis of Metropolis Monte Carlo results for two families of magnetic spinels: inverse ferrites Fe$^{3+}_{A}$[M$^{2+}$Fe$^{3+}$]$_{B}$O$_4$ (M = Co, Cu, Fe, Ni), where superexchange couples two chemically distinct…
The unique properties and application possibilities of two-dimensional (2D) materials motivates the exploration of different nanolaminated compounds. Here, by using a molten salt approach, we selectively etch Ti2InB2 with ZnCl2 to produce a…
Calendering is a key manufacturing step in lithium-ion electrode production, increasing volumetric energy density by reducing electrode porosity. Its effect on through-plane effective thermal conductivity, however, can be non-monotonic:…
Pre-trained or 'foundational' machine-learned interatomic potentials (MLIPs) are now widely used in materials modelling. However, early pre-trained models and benchmarks have largely focused on ordered, crystalline structures, and their…
Time-differential perturbed angular correlation (TDPAC or PAC) analysis is an ill-conditioned inverse problem in which site count, interaction type, correlated hyperfine parameters, damping, and initialization choices can produce competing…
In this work, we investigate the role of ion-electron coupling in simulations of radiation damage formation in silicon using molecular dynamics simulations within a two-temperature model. We explore predictions of a threshold-free approach…
Crystal orientations can shape the ultrafast energy relaxations of transition-metal nitride thin films. Here, we investigate the orientation-dependent electron-phonon (e-ph) mediated relaxation in titanium nitride (TiN) thin films along the…
Altermagnets combine the zero-stray-field of antiferromagnets with the spin polarization of ferromagnets, showing great potential for spintronic applications. Here, we propose ferrialtermagnetism as a distinct subclass of altermagnetic…
The amplitude of charge-to-spin conversion, namely the spin Hall effect (SHE), in bismuth (Bi) strongly depends on its crystal orientation. The conversion efficiency at room temperature in rhombohedral (110) bismuth is notably large as…
The nonlinear Hall effect in time-reversal symmetric materials offers a powerful probe into quantum geometry. Here, we investigate the electric-field-tunable nonlinear Hall response in few-layer $\text{Bi}_4\text{I}_4$ using comprehensive…
The classical Frank-Bilby equation (FBE) is commonly used to predict the structure of interfaces in crystalline materials in terms of interfacial dislocation networks. However, in general, the line defects in interfaces are disconnections,…
The stable adatom configurations of a semiconductor surface have traditionally been sought by sampling: density functional theory (DFT) energies steer a heuristic or Bayesian search through a configuration space far too large to cover. Here…
Research in recent years has focused on the thin-film synthesis of high-quality ternary alloys, identified for their tunable properties and potential in spintronics (e.g., Heusler alloys, Kagome magnets). In a previous study, we identified…
X-ray magnetic circular dichroism (XMCD) is a powerful probe of element-specific spin and orbital angular momentum. Conventional analyses based on sum rules, however, rely on integrated spectral intensities and can become insufficient when…
Chiral nonlinear optical (NLO) responses enable efficient discrimination of circularly polarized light (CPL) and are attracting increasing interest for optical and optoelectronic technologies. However, studies on NLO properties in chiral…
The magneto-optical Kerr effect (MOKE) occurs when polarized light reflects from a magnetized surface, causing a small change in the polarization angle and state. Measurement of the rotation in the angle (Kerr rotation) is well established…