材料科学
Electrochemical water electrolysis, which produces clean energy carriers to mitigate carbon emissions, lacks suitable, low-cost electrodes for efficient oxygen evolution reaction (OER) in alkaline water splitting. To address this challenge,…
Metal chalcogenides are promising layered topological materials, yet their electronic performance is often limited by parasitic bulk conduction arising from defects that introduce excess carriers and shift the Fermi level out of the…
In this work, we simulate the spectral emissivity of various stoichiometric crystal phases of Mo$_x$Si$_y$ compounds using density functional perturbation theory. The dielectric function, including electronic and ionic contributions, is…
The chiral-induced spin selectivity (CISS) effect describes an observed correlation between the orientation of an electron spin transported or transferred through a molecule and that molecule's chirality. Suitable molecules are usually…
Two-dimensional (2D) magnets offer a rich platform for exploring emergent spin phenomena due to their unique and diverse magnetic properties. Beyond intrinsic magnetism, external manipulation$\unicode{x2013}$such as defect engineering,…
Defects, fluctuations, degenerate states and correlated interactions facilitate the emergence of exotic properties in condensed matter systems while also inducing atomic-scale local correlated structures that deviate from the average…
High-pressure experiments using diamond anvils have revealed novel properties and phase behavior of H2O under extreme conditions. When contained in diamond-anvil cells, the H2O samples are usually in direct contact with the diamond anvil.…
Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We combine high-pressure experiments, density-functional theory…
The intrinsic nature of glass states and glass transitions at the atomic scale remain a fundamental open question in condensed-matter physics and materials science. By combining femtosecond electron diffraction with time-dependent…
Machine-learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds. The graphics processing unit molecular dynamics (GPUMD) package, featuring the…
The Nielsen--Ninomiya theorem requires that the total topological chiral charges in a crystal vanish, a constraint typically satisfied by identical nodes like Weyl--Weyl pairs. Whether a minimal heterogeneous configuration -- comprising a…
Controlling the skyrmion Hall effect (SkHE) is pivotal for developing topological spintronics but typically relies on magnetic field reversal. Here, we demonstrate a general strategy for the purely electrical switching of the SkHE in…
FeO (w\"ustite), which exhibits complex electronic and structural properties with increasing pressure and temperature, is a key mineralogical phase for understanding deep planetary interiors. However, direct measurements of its spin state…
Topological phases of matter are commonly understood as emerging either from crystalline symmetry and intrinsic spin-orbit coupling or from disorder-driven electronic renormalization. In realistic materials, however, structural defects…
Microscopy combined with local spectroscopy is widely used to correlate nanoscale structure with functional properties in materials, but conventional measurements rely heavily on human-selected sampling locations and predefined targets,…
The crystallization of amorphous solids under ultrafast laser irradiation represents a paradigm of non-equilibrium phase transitions, where the interplay between electromagnetic energy localization and atomic-scale dynamics remains largely…
Exemplified by the chemical vapor deposition growth of two-dimensional dendrites, which has potential applications in catalysis and presents a parameter-intensive, data-scarce and reaction process-complex model problem, we devise a machine…
We show that in situ ion irradiation transient grating spectroscopy (I3TGS) can be used to monitor the real-time evolution of vacancy concentration generated by self-ion radiation damage in Cu-based alloys. Surface acoustic wave (SAW)…
Defects in cuprous oxide (Cu$_2$O) strongly influence its performance in applications ranging from photovoltaics to emerging quantum technologies based on Rydberg excitons where microscopic crystal purity is essential. Photoluminescence…
Amontons' law postulates a monotonic relationship between frictional force and the normal load applied to a sliding contact. This empirical rule, however, fails in systems where internal degrees of freedom - such as structural or electronic…