材料科学
2D van der Waals ferroelectrics, particularly alpha-In2Se3, have emerged as an attractive building block for next-generation information storage technologies due to their moderate band gap and robust ferroelectricity stabilized by dipole…
Epitaxial growth of orthorhombic SnSe on cubic substrates is challenging due to lattice-symmetry mismatch and anisotropic bonding. Here we demonstrate that epitaxial films with sharp interfaces can be achieved for layered SnSe grown…
The transition to a green hydrogen economy demands robust, scalable, and sustainable anodes for alkaline water electrolysis operating at industrial current densities (>1 A/cm2). However, achieving high activity and long-term stability under…
Understanding how nanocluster cocatalysts modify the electronic structure of III-nitride surfaces is central to the rational design of efficient photocatalytic interfaces. Here, we establish design principles for nanocluster cocatalysts on…
As the first experimentally discovered intrinsic magnetic topological insulator, MnBi2Te4 has attracted widespread attentions, providing a unique platform for the exploration of topological quantum phases, such as quantum anomalous Hall…
Coherent phonon excitation offers a nonthermal route to control quantum phases of condensed matter. In this work, we employ first-principles calculations to investigate the phonon landscape of (TaSe4)2I in its charge-density-wave (CDW)…
Ultrathin complex-oxide membranes provide a powerful platform for strain engineering, interfacial control, and heterogeneous integration; however, their formation remains constrained by the availability and performance of suitable…
This work is devoted to establishing the mechanisms of elastic oscillation influence on nucleation processes in metal melts. The method of physical modeling with low-temperature metallic alloys (Wood and Rose) and transparent organic media…
Nuclear quantum effects of protons on electronic excitations in hydrogen-bonded organic materials remains underexplored. In theoretical studies, modeling excitons in these extended systems is particularly difficult because they tend to have…
Layered MA$_2$Z$_4$ compounds, structural relatives of MoS$_2$ discovered in 2020, exhibit rich magnetic behavior arising from reduced dimensionality, noncentrosymmetric lattice symmetries, and stacking-dependent exchange interactions.…
Bayesian optimization (BO) is widely used for autonomous materials discovery, yet its classical sequential formulation is insufficient for design of experimental workflows that often combine parallel or batch synthesis with inherently…
Space-time materials are obtained by modulating a physical medium with a traveling-wave perturbation of one or several of its constitutive parameters, such as the density or the bulk modulus in the case of acoustic materials. When this…
Thermal stability and phase transformation of conductive $\alpha$-$(\mathrm{Al}_{0.16}\mathrm{Ga}_{0.84})_{2}\mathrm{O}_{3}/\mathrm{Ga}_{2}\mathrm{O}_{3}$ heterostructures on sapphire substrates were investigated using in situ…
Based on density functional theory (DFT), the formation energies of intrinsic vacancy defects (VC, VSi, and VSi+C) and oxygen-related defects (OC, OSi, OCVSi, and OSiVC) in 3C-SiC are systematically investigated. The results indicate that…
Verification and validation of electronic structure codes are essential to ensure reliable and reproducible results in computational materials science. While density functional theory has been extensively benchmarked, systematic assessments…
We investigate the generation of phononic frequency combs arising from nonlinear coupling between Higgs-like and Goldstone-like phonon modes in hexagonal InMnO3. The Higgs-like mode, an infrared-active optical phonon, is resonantly driven…
Ternary hydrides have emerged as the primary focus of the new wave of research into superconducting hydrides. In this work, Mg-Ti-H ternary hydrides are explored under high pressures up to 300 GPa using the prediction method of the particle…
This paper introduces ELAS3D-Xtal, a high-performance Fortran/OpenMP upgrade of the NIST ELAS3D voxel-based finite element solver for computing 3D elastic fields in polycrystals with defects. The code supports crystal anisotropy by…
Deep generative models have shown promise for modeling metal-organic frameworks (MOFs), but existing approaches (1) rely on coarse-grained representations that assume fixed bond lengths and angles, and (2) neglect the MOF-adsorbate…
Topological magnetic lattices offer a fertile ground for exploring fundamental physics and developing novel spintronic devices. However, current research is predominantly confined to single-Q topologies hosting uniform type of…