Materials Science
Rare-earth based garnets provide a viable platform for studying the frustrated driven magnetic properties of the hyperkagome lattices. Herein, we report a comprehensive study of the magnetic properties and crystal electric field (CEF)…
We investigate monolayer MoS$_{2x}$Se$_{2(1-x)}$ alloys across the full composition range using optical spectroscopy. We demonstrate continuous tuning of the optical gap over $\sim$0.35 eV, accompanied by a systematic reduction of the B--A…
In this work, we show how the specimen drift can be actively compensated by controlling the stage with precision down to the picometre scale. We do this by dynamic control, a generic real-time feedback framework designed to actively…
Understanding the interplay between adsorption energetics and charge-transport modulation is essential for the rational design of low-power and bias-tunable gas sensors. Here, we present a comprehensive first-principles study of gas…
We present AccelNet, an exact, backward-compatible method for accelerating existing trained aenet and n2p2 neural-network potentials without retraining. For angular terms with separable one-neighbor weights and a finite polynomial…
We study the Dresselhaus coefficient inferred from D'yakonov-Perel' spin relaxation in bulk GaAs and (001) GaAs quantum wells using nonballistic Monte Carlo simulations. In bulk GaAs, inelastic LO-phonon simulations reproduce the spin…
Exotic nanoparticle superstructures can be accessed by harnessing nanoparticle softness and charge regulation, features often viewed as obstacles to structural control. Here, we show that regulated charge mismatch in polymer-grafted…
We present a comprehensive framework for investigating the optical response of metals from first principles that combines density functional theory, many-body perturbation theory, and efficient interpolation techniques based on maximally…
Altermagnets combine compensated antiferromagnetic order with momentum-dependent spin splitting, offering a promising platform for spintronic applications without macroscopic magnetization or stray magnetic fields. Although a wide range of…
The discovery of next-generation energy-storage materials is increasingly limited by the complexity of the underlying design problem rather than by computational capability alone. Porous transition-metal oxides represent a particularly…
Aspect ratio trapping (ART) growth of germanium-tin (GeSn) is a promising approach to target important objectives on the quest towards commercialization of complementary metal-oxide-semiconductor (CMOS)-compatible GeSn optoelectronics…
Quantum magnets with competing interactions often emerge from delicate balances among microscopic parameters, making it essential to disentangle intrinsic spin dynamics from extrinsic disorder effects. Here, we introduce a multimodal…
In our recently published work (our Ref. 1) we revisited the gradient expansion approximation (GEA) of the interacting electron gas, and recalculated the leading-order contribution$-$with respect to the Wigner-Seitz radius $r_s$$-$to the…
The charge-density wave (CDW) of bulk 1T-TaS2 is built from Star-of-David (SoD) clusters tiling a sqrt{13} x sqrt{13} superlattice, and it melts through a two-step sequence accompanied by order-of-magnitude changes in resistivity. Whether…
Altermagnetic $\alpha$-MnTe exhibits huge anomalous Hall conductivity (AHC) up to room-temperature together with weak ferromagnetism arising from spin and orbital polarizations. We clarify the origin of the large value of the AHC by…
Electron channeling contrast imaging (ECCI) resolves individual dislocations in bulk samples, but only when the imaged grain is held in a two-beam diffraction condition to well under half a degree. In a polycrystal it must be re-established…
We report the synthesis of stoichiometric NiTe$_{2}$ single crystals via chemical vapor transport together with precise structural characterization. A combined analysis using powder X-ray diffraction (XRD) and single crystal XRD was…
Hematite is an antiferromagnetic oxide and candidate altermagnetic insulator whose N\'eel order reorients from an easy-axis to an easy-plane phase at the Morin transition. Interpreting altermagnetic transport and symmetry sensitive optical…
Nickel-based perovskites, owing to their spontaneous hydrogen uptake and the dramatic increase in resistivity upon hydrogenation, have emerged as promising candidates for proton-conducting fuel cell electrolytes. However, the mechanism of…
Binary alloy phase diagrams at high pressure are essential for understanding solidification and chemical partitioning in both engineered materials and planetary interiors, yet their experimental determination becomes increasingly…