Materials Science
We report the experimental observation of atomic rainbow scattering of 40 keV Xe$^+$ ions transmitted through self-supporting single-layer graphene using time-of-flight medium energy ion scattering. Supported by molecular dynamics and…
Differential phase contrast (DPC) imaging in scanning transmission electron microscopy (STEM) maps projected electric fields through the phase sensitivity of segmented low-angle detectors. Although typically applied to atomic-resolution…
Accurate modeling of polycrystalline microstructure evolution under strong crystallographic heterogeneities remains a major challenge for full-field numerical methods at the mesoscopic scale. In this work, we present a high-fidelity…
Hydrogen-rich ternary hydrides are promising candidates for high-Tc superconductivity at megabar pressures, yet their chemical space is vast and largely unexplored. Combining evolutionary structure searches with first-principles…
Antiferromagnetic (AFM) materials are considered as promising building blocks of novel data storage devices, still, detecting and manipulating AFM domains have remained challenging. Here, we demonstrate that the two antiphase domains of the…
In density functional theory (DFT), exact constraints, fundamental mathematical properties of the exchange-correlation (XC) energy and its underlying XC hole, along with paradigm systems such as the uniform electron gas and the hydrogen…
Quasi-one-dimensional transition-metal chalcogenide Ta$_2$PdSe$_6$ is a promising thermoelectric semimetal due to the strong electron-hole asymmetry in the carrier lifetime. However, the microscopic origin of such a strong asymmetry remains…
Plasma-enhanced chemical vapor deposition (PECVD) of silicon dioxide (SiO$_2$) is widely used for low-temperature fabrication of dielectric thin films, yet its atomic-scale growth mechanisms remain incompletely understood. In this work, we…
We demonstrate precise control of magnetism in MnBi2Te4 thin films through careful synthesis by molecular beam epitaxy, achieving minimal defects and accurate layer thickness control. By optimizing Mn-Bi-Te ratios and growth temperatures,…
We demonstrate thermally switchable chiroptical activity in a chiral spin crossover (SCO) material, where circular dichroism is significant in the low spin state but quenched in the high-spin state for both enantiomers. With magnetometry we…
Discovering high-entropy alloy (HEA) compositions that reliably form a target crystal phase is a high-dimensional inverse design problem that conventional trial-and-error experimentation and forward-only machine learning models cannot…
Nanoscale multiferroics are basic model objects for studying polar, magnetic and magnetoelectric properties and mutual couplings. Bismuth-samarium ferrite (Bi1-xSmxFeO3) is a model orthoferrite, whose polar, magnetic and magnetoelectric…
The efficiency of water electrolysis in a photoelectrochemical cell is largely limited by the oxygen evolution reaction (OER) at its semiconductor photoanode. Reaction rate constants are key to investigating the slow kinetics of the…
Metal-semiconductor interfaces play a central role in micro and nano-electronic devices as heat dissipation or temperature drop across these interfaces can significantly affect device performance. Prediction of accurate thermal boundary…
Nonlinear processes can offer pathways to next-generation sensors and frequency mixing devices to overcome modern imaging, detection, and communication challenges. In this article, we report on strong second and third-order nonlinear…
In the past decade, moir\'e materials have revolutionized how we engineer and control quantum phases of matter. Among incommensurate materials, moir\'e materials are aperiodic composite crystals whose long-wavelength moir\'e superlattices…
Silica-carbonate biomorphs are a class of emergent materials, i.e. composite microstructures made of nanometric carbonate crystallites surrounded by amorphous silica. They form via a co-precipitation process in an interplay between alkaline…
Short-range order (SRO) in the cation-disordered state is a controlling factor influencing the probability of finding Li$_{4}$ tetrahedron clusters in disordered rocksalt (DRX) cathode materials. However, the prevalent Li$_4$ probability…
Ferroelectric hafnia (HfO2) holds promise for next-generation memory and logic applications because of its CMOS compatibility. However, the high coercive field required for polarization switching in HfO2 remains a critical challenge for…
In this work, we present the synthesis of transition-metal dichalcogenide (TMDC) nanotubes with a preferred chiral angle. SnS2, MoS2, and WS2 are formed with high yield and structural purity inside the channels of boron nitride nanotubes.…