材料科学
The lead-free perovskite ferroelectrics captivate researchers with their unique functional properties leading to important technological applications. In the search for a new lead-free perovskite of technological importance, we develop a…
The structural, electronic, and optical properties of monolayer $\alpha$-graphdiyne ($\alpha$-GDY) are systematically investigated using density-functional theory within the plane-wave pseudopotential formalism. The electronic band…
In this work, we propose a group II/IIIA-based Janus MBene, MgAlB_2, and investigate its electrochemical properties using first-principles calculations. The substitution of one Mg layer in Mg_2B_2 MBene by an Al layer breaks the structural…
We present correlated-electron calculations of optical spin-singlet and triplet-triplet multiexciton states in three- and four-unit pentacene oligomers as microscopic models for polypentacene. The calculations use the Pariser-Parr-Pople…
The continued scaling of ferroelectric devices is critical for next-generation computing architectures, yet it is fundamentally challenged by a metrological bottleneck: at the deep sub-micrometer scale, intrinsic material properties are…
Metal-insulator-transition (MIT) materials are promising candidates for switchable electronics, neuromorphic hardware, and reconfigurable photonics, yet experimentally verified examples remain limited and the underlying mechanisms are often…
Crystallization far from equilibrium can generate morphologies that defy classical crystal habits, yet the microscopic mechanisms linking atomic-scale disorder to emergent macroscopic order remain elusive. Here we use in situ cryogenic…
Foundation machine learning interatomic potentials (MLIPs) are increasingly being used as drop-in replacements for first-principles calculations, enabling simulations of materials at length and time scales that were previously inaccessible.…
The reliable growth of a desired target structure remains a central challenge for organic-inorganic interfaces. Specific interface structures can exhibit properties that are superior compared to those of other possible interface structures,…
Cubic boron nitride (c-BN) is a wide-bandgap semiconductor (WBGS) with potential applications in both power electronics and quantum technologies. Color centers in WBGS can be used as single photon emitters and quantum sensors. Several zero…
We report high-pressure single-crystal X-ray diffraction measurements on the quasi-one-dimensional (Q1D) antiferromagnetic metal KMn6Bi5 up to 12.5 GPa, revealing the detailed pressure evolution of its atomic coordination environment. We…
Cu-doped TiO$_2$ thin films for hydrogen sensing were synthesised by reactive DC magnetron sputtering in Ar/O$_2$/He mixtures, with the He fraction used as a control parameter for film growth. By combining normal-angle deposition (NAD) and…
Nanoscale heat dissipation has become a critical challenge in advanced semiconductor devices, where phonon transport can strongly deviate from the classical Fourier description owing to boundary scattering and ballistic effects. Here, we…
Quantum annealing has the potential to provide practical quantum advantage for complex optimization tasks. Here, we present a systematic assessment of an integrated factorization-machine and quantum-annealing workflow (FM+QA) for a…
Shape memory alloys (SMAs) exhibit unique thermo-mechanical properties arising from reversible martensitic transformation. Tailoring these properties through coherent second phases is effective but is often limited by the difficulty of…
Carbon-supported single-atom catalysts maximize metal utilization, but how metal nanoparticles transform into isolated atoms within carbon remains unclear. We show that metal nanoparticles can undergo a self-driven dispersion process under…
The growth of wearable electronics, soft robotics, and Internet-of-Things systems has intensified the demand for inorganic piezoelectric materials that harvest weak biomechanical energy. Advances through composition optimization, defect…
Following the accident at the Fukushima Daiichi Nuclear Power Plant in 2011, core meltdown produced fuel debris whose safe retrieval and management require reliable thermophysical and mechanical property data. Among the metallic phases…
The anhydrous divalent 3d-metal dirhenate quantum materials, M(ReO$_4$)$_2$,were synthesized using solid-state methods for M = Mn through Zn. Previously unreported Mg(ReO4)2 is also described. Their layered crystal structures, which feature…
The coexistence of multiple moire lattices in van der Waals heterostructures raises a fundamental question: how do distinct moire patterns interact and reconstruct? Here, we investigate twisted bilayer graphene (tBG) on hexagonal boron…