Using first-principles calculations, we study the electronic structure of an unexplored Zintl compound, KCdBi. Our calculations establish KCdBi to be a rare example of a strong ${Z}_{2}$ topological semimetal. The compound is found to be cleavable with a small cleavage energy ($\ensuremath{\sim}0.2\phantom{\rule{0.16em}{0ex}}\mathrm{J}/{\mathrm{m}}^{2}$). The nanostructured KCdBi obtained by cleaving turned out to be a topological insulator, causing a semimetal to insulator transition upon dimensionality reduction. A rich phase diagram emerges upon application of an electric field to nanostructured KCdBi, which consists of topological insulating, ${Z}_{2}$ topological metallic, weak and strong Rashba phases. This compound thus offers a platform to study nontrivial properties tunable by electric field and dimensionality. Our findings are expected to stimulate experimental investigation of this interesting compound.

Intercalating magnetic atoms into layered transition metal dichalcogenides provides a powerful route to engineer intertwined electronic and magnetic states. Using angle-resolved photoemission, X-ray scattering, magnetometry, and first-principles calculations, we uncover the origin of charge correlations in Fe- and Co-intercalated TaS₂ and NbS₂. While Ta-based compounds exhibit only short-range charge fluctuations, Fe₀.₃₅NbS₂ develops long-range charge order concomitant with antiferromagnetism and enhanced by magnetic field. By ruling out Fermi-surface nesting and conventional electron--phonon coupling, we show that this charge order is stabilized by strong magnetoelastic coupling, establishing magnetic intercalation as a route to tune spin-lattice-charge entanglement in van der Waals materials.

Field evaporation in atom probe tomography (APT) includes known processes related to surface migration of atoms, such as the so-called roll-up mechanism. They lead to trajectory aberrations and artifacts on the detector. These processes are usually neglected in simulations. The inclusion of such processes is crucial for providing reliable models for the development and verification of APT reconstruction algorithms, a key part of the whole methodology. Here, we include stochastic lateral velocity perturbations and a roll-up mechanism to simulations performed using the Robin-Rolland model. By comparing with experimental data from Al and Ni systems, we find the stochastic perturbation energy distributions that allow us to very accurately reproduce the detector patterns seen experimentally and thus greatly improve the accuracy of the simulations. We also explore the possible causes of remaining discrepancies between the experimental and simulated detector patterns.

High power consumption, leakage currents, and fatigue in conventional electrical switches motivate the development of alternative switching paradigms for low-power and high-contrast signal control. In this study, a twisted bilayer SnTe switching architecture based on interlayer-twist-induced polarization switching is proposed. Introducing a finite twist disrupts the intrinsic symmetry of few-layer \ensuremath{\alpha}-SnTe, generating an out-of-plane polarization and enabling a large-contrast switching response. Near a twist angle of $27.{8}^{\ensuremath{\circ}}$, with a gradual rotation of $0.{323}^{\ensuremath{\circ}}$, the polarization undergoes a pronounced evolution from a virtually negligible value to a maximum of $3.26\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}11}\phantom{\rule{0.28em}{0ex}}\mathrm{C}/\mathrm{m}$, with the polarization differing by $3.24\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}11}\phantom{\rule{0.28em}{0ex}}\mathrm{C}/\mathrm{m}$ between the two stable states. The remarkable polarization response induced by the subdegree interlayer twist establishes a viable strategy for designing low-power logic devices and multifunctional quantum electronic systems at the nanoscale.

We report on the epitaxial growth of nm-thick films of bismuth-substituted yttrium iron garnet (BiYIG) by high-temperature off-axis radio-frequency magnetron sputtering. We demonstrate accurate control of the magnetic properties by tuning of the sputtering parameters and epitaxial strain on various (111)-oriented garnet substrates. BiYIG films with up to \ensuremath{-}0.80% lattice mismatch with the substrate remain fully strained up to 60 nm thick, maintaining a high crystalline quality. Transmission electron microscopy and energy-dispersive x-ray spectroscopy confirm coherent epitaxial growth, the absence of defects, and limited interdiffusion at the BiYIG/substrate interface. Varying the tensile or compressive strain between \ensuremath{-}0.80% and $+0.56%$ in BiYIG allows for accurate compensation of the total magnetic anisotropy through magnetoelastic coupling. The effective magnetic anisotropy of sputtered BiYIG films can be further tuned via the off-axis deposition angle and the oxygen flow during growth, which determine the cation stoichiometry. Under optimized growth conditions, a ferromagnetic resonance (FMR) linewidth of 1 mT at 10 GHz is reliably obtained even for thicknesses as low as 10 nm. We also report small FMR linewidths in ultrathin (2--5 nm) BiYIG films grown on diamagnetic substrate yttrium scandium gallium garnet. These findings highlight the promise of low-damping, strain-engineered nm-thick BiYIG films for implementing advanced functionalities in spin-orbitronic and magnonic devices. Specifically, the magnetic-anisotropy compensation and low damping enable large cone-angle magnetization dynamics immune to magnon-magnon nonlinear scattering.

The stability of Fe-Si compounds under extreme pressure is critical for understanding the composition and evolution of Earth's core and terrestrial planetary interiors. Using first-principles calculations and adaptive genetic algorithm crystal structure prediction method, we systematically investigated the thermodynamic stability of Fe-Si compounds and their structural evolution as a function of silicon concentration over pressures ranging from 0 GPa to 1 TPa. At 0 K, B2-FeSi is identified as the sole thermodynamically stable phase at high pressures. Through structural characterization analysis of metastable structures, we found that as the Si content increases, there is a transition in structural motifs from hcp to bcc and then to fcc. Furthermore, electronic and vibrational entropies significantly enhance the thermodynamic stability of certain alloy structures. Our study highlights the synergistic effects of composition, pressure, and volume in regulating phase stability, providing theoretical insights into the composition and structural evolution of planetary cores.

The VCoNi alloy is a face-centered cubic medium-entropy alloy with exceptionally high yield strength, serving as a prototypical system for investigating short-range order and phase stability in compositionally complex alloys. However, density functional theory calculations underestimate the stability of the random solid solution by several hundred Kelvin. To resolve this discrepancy, we present accurate Gibbs energy calculations for both the random solid solution and a prototypical L 1 2 ordered phase. Our findings reveal that vibrational and electronic excitations account for nearly half of the entropy difference between the ordered phase and disordered solid solution. These factors reduce the energy difference between the two phases by about one-third and help stabilize the solid solution. Our thermodynamic analysis is validated through direct comparison with experimental thermodynamic data.

Predicting yielding in metallic glasses remains challenging because plasticity emerges without clear structural precursors. Here, a physically grounded Bayesian framework is introduced to predict the stress-strain response up to the yield point using plastic strain accumulation already in the nominally elastic regime. Across Cu-Zr(-Al) metallic glasses with varying annealing, two limiting growth laws for plastic strain, power-law and exponential, are identified and linked to distinct microscopic plastic activity patterns. By inferring these growth parameters from stress-strain data below 5% strain, the approach enables early, interpretable predictions of macroscopic deformation and failure.