材料科学
Terahertz radiation pulses can be generated efficiently through femtosecond laser excitation of a ferromagnetic/nonmagnetic heterostructure, wherein an ultrafast laser-induced spin current results in an electromagnetic THz pulse due to…
Halide solid-state electrolytes have emerged as promising candidates for all-solid-state lithium batteries due to their high oxidative stability and deformability, yet their moderate ionic conductivity remains a bottleneck. While…
Photonic sintering (PS) offers an ultra-fast, contact-free alternative to conventional sintering and has demonstrated its potential for enhancing the sinterability of acceptor-doped barium zirconate (BZY) ceramics. However, a central…
Understanding water-metal interactions is central to disciplines spanning catalysis, electrochemistry, and atmospheric science. Monolayer ice phases are well established on hydrophilic surfaces, where strong water-substrate interactions…
The mechanical response of third-generation advanced high-strength steels is governed by phase transformations at the nanoscale, yet the coupled evolution of chemistry and crystallography remains poorly resolved. Here we apply a correlative…
Hydrogen uptake in brownmillerite perovskites A2B2O5 offers an (electro)chemically accessible route to tune functional properties, but mechanistic understanding and design rules for hydrogen-responsive oxides remain limited. Here we employ…
In this study, a new alternative model algorithm has been proposed for assembling amorphous structures, unifying the bosonic paradigm applicable at low temperatures with crystalline models relevant at room and higher temperatures. Physical…
We introduce an efficient first-principles framework for simulating angle-resolved photoemission spectroscopy (ARPES) based on the direct computation of photoelectron states as solutions of the Kohn-Sham equation with scattering boundary…
Innovation in biomaterials has brought both breakthroughs and new challenges in medicine, as implant materials have become increasingly multifunctional and complex. One of the greatest issues is the difficulty in assessing the temporal and…
Nitrogen, the most abundant element in Earth's atmosphere, exists as a diatomic gas under standard temperature and pressure. In the two-dimensional (2D) limit, atomically thin nitrogen, termed nitrogene, has been theoretically predicted to…
Lanthanide borates are widely studied for their optical and magnetic properties. A wide variety of structures are known with 3, 2, 1 and 0 dimensional connectivity of lanthanide ions. Here, we explore Mg$Ln$B$_5$O$_{10}$, with a quasi-1D…
Using first-principles density functional theory (DFT) combined with atomistic spin simulations, we explore the possibility of realizing zero-field isolated skyrmions in three 4$d$/Co atomic bilayers -- Rh/Co, Pd/Co, and Ru/Co -- grown on…
Domain walls in antiferromagnets under a spin-polarized current present dynamical behavior that is not observed in ferromagnets, and it is tunable by the current polarization. Precessional dynamics is obtained for perpendicular spin…
Lattice deformation is a powerful way to engineer the properties of two-dimensional (2D) materials, making their precise measurement an important challenge for both fundamental science and technological applications. Here, we demonstrate…
By sidestepping the intractable calculations of many-body wavefunctions, density functional theory (DFT) has revolutionized the prediction of ground states of materials. However, predicting nonlinear responses--critical for next-generation…
While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a reliable approach, mitigating self-interaction errors, in…
Disorder is ubiquitous in quantum materials, and its interplay with topology can generate phases absent in the clean limit. Using the Haldane model as a minimal setting, we show that disorder not only shifts topological boundaries but also…
In this work, we present Multimodal Equivariant Inverse Design Network (MEIDNet), a framework that jointly learns structural information and materials properties through contrastive learning, while encoding structures via an equivariant…
Polaron formation in pump-probe experiments is an inherently non-equilibrium phenomenon, driven by the ultrafast coupled dynamics of electrons and phonons, and culminating in the emergence of a localized quasiparticle state. In this work,…
This work inspects the thermally activated transfer of solute particles across the interface between two interstitial solid solution phases that equilibrate internally by fast diffusion on conserved arrays of sites. When each phase is…