材料科学
Dislocations in crystalline materials are widely exploited to tailor the thermal conductivity of semiconductors and thermoelectrics, yet a critical gap persists: direct measurement of local thermal resistance at individual buried…
Thermochemical energy storage (TCES) based on salt hydrates is a promising route for seasonal heat storage; however, the design of practical sorbent materials remains challenging due to a non-trivial coupling between composition, synthesis…
Zero-net-magnetization magnets possess ultradense and ultrafast application potential, benefiting from their intrinsic zero stray field and terahertz dynamics characteristics. Herein, we propose the concept of zero-net-magnetization hybrid…
This study numerically evaluates the external magnetic flux density generated in air by the bending of a piezo-flexomagnetic nanobeam. In several classes of non-contact sensors, the magnetic field induced in the surrounding medium is often…
Amorphization of silicon is crucial to applications in photonics, microelectronics and solar cell technologies. Ultrafast lasers have been used to generate amorphous silicon from crystalline silicon using rapid nonthermal melting and…
Thermal cycle environments involving repeated temperature changes are common conditions observed in modern engineering processes. Under such conditions, materials undergo repeated thermal expansion and contraction, forming complex thermal…
Chemical disorder, originating from the mixed occupation of crystallographic sites by multiple elements, is widespread in alloys, ceramics, and compositionally complex materials, where short- and long-range orderings can strongly influence…
The $\mathrm{KV_2Se_2O}$, $\mathrm{Rb_{1-\delta}V_2Te_2O}$ and $\mathrm{Cs_{1-\delta}V_2Te_2O}$ are experimentally confirmed to adopt either C-type or G-type antiferromagnetic configuration, corresponding to apparent or hidden…
Carbon-doped GaN is a promising material for sub-bandgap triggered optical switches. When incorporated in GaN, carbon introduces deep compensating centers that enable defect-mediated extrinsic photoconductivity. Here, we investigate the…
Broken inversion symmetry at the surfaces of centrosymmetric collinear antiferromagnets lifts combined inversion and time-reversal symmetry ($PT$) and can, in principle, enable nonrelativistic d-wave spin splitting, termed surface…
Mechanical and thermodynamic properties, including the influence of crystal defects, are critical for evaluating materials in engineering applications. Molecular dynamics simulations provide valuable insight into these mechanisms at the…
Charge self-consistent DFT+DMFT quantitatively captures dynamical electronic correlations in real materials, but its cost precludes the large-scale thermodynamic sampling required for phase boundaries and equations of state. Here, we…
A machine-learned interatomic potential (MLIP) for multilayer MoS2 was developed using the ultra-fast force field (UF3) framework. The UF3 MLIP reproduces key properties in strong agreement with DFT including lattice constants, interlayer…
Advancing the chemical synthesis of crystals is important for both fundamental research and practical applications of quantum materials. While established bulk-phase and thin-film growth methods have enabled enormous progress, synthesizing…
We uncover a previously overlooked contribution to the electro-optic Kerr rotation of reflected light, arising from the interplay of matter, the static electric field, and the magnetic component of light. This contribution remains nonzero…
Accelerating materials development requires quantitative linkages between processing, microstructure, and properties. In this work, we introduce a framework for mapping microstructure onto a low-dimensional material manifold that is…
Silver chromate ($\mathrm{Ag_{2}CrO_{4}}$) has attracted considerable attention in recent years due to its promising photocatalytic performance, which strongly depends on the crystallographic orientation of its exposed surfaces. A detailed…
Solid-state spin defects in wide-bandgap semiconductors are leading candidates for quantum information processing, but systematic identification of suitable host materials remains limited by the cost of first-principles screening across…
Wide-bandgap oxides such as ZnO are favorable hosts for spin defect qubits due to their dilute nuclear spin background and potential for ultra-high purity. Yet, a deep-level defect qubit with robust optical and spin properties has not been…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…