材料科学
Ferroelectric materials can be used for the development of multiple device concepts combining non-volatility, small dimensions, low-power actuation, and electrical tunability. Such development demands efficient and precise design of…
Experimental synthesis of theoretically predicted materials with controlled elemental coordination environments can lead to realization of useful properties, such as facile ion transport or ferroelectric switching. Among such materials are…
Split Ga vacancies are the dominant native acceptor in $\beta$-$Ga_2O_3$; however, their role in $\alpha$ and $\kappa$ phases has been largely overlooked or assumed to be unfavorable. A detailed understanding of these defects is critical…
Excitons are key quasiparticles determining the optical properties of solids. As such, they can be utilized to coherently control the electronic structure of materials using optical femtosecond pulses. Identifying the decoherence mechanism…
Controlling the spatial incorporation of carbon into hexagonal boron nitride (hBN) is essential for engineering optically active defects, yet existing approaches lack nanoscale precision and control over the carbon supply. Here, we…
We present a systematic benchmark of MACE potentials for iron-nickel alloys, focusing on structural, elastic, magnetic, and finite-temperature properties relevant to phase stability. The reference dataset comprises spin-polarized PBE…
NiAs-type compounds such as CrSb and MnTe host $g$-wave altermagnet (AM) state. In order to search other possible unconventional magnets in this system, we present a global magnetic phase diagram based on a classical $J_1$-$J_2$-$J_3$…
Molecular rectifiers, as prototypical components of molecular electronics, present unique opportunities for pushing device miniaturization to its ultimate limits. Nevertheless, challenges including limited rectification ratios (RR),…
Dry etching techniques, ubiquitous in microelectronics fabrication, often result in challenging levels of undesired collateral plasma-induced damage. In this work, we demonstrate a wet etching alternative for the patterning of niobium (Nb)…
Phase change memory (PCM) relies on a reversible transition between amorphous and crystalline states of a material, and stands as a promising candidate for next-generation, energy-efficient data storage and neuromorphic hardware. Here, we…
CsCuCl$_3$, chiral and Jahn-Teller distorted at room temperature, takes a more symmetric structure above 423K. Describing this 'simpler' high temperature structure is far from simple and has been the subject of many, sometimes…
The nonlinear photoacoustic response of indium phosphide nanocrystals on silicon nanotip arrays is investigated using time-resolved optical pump-probe spectroscopy and synchrotron-based X-ray diffraction. Femtosecond laser excitation…
We investigate the distorted face-centered-cubic (dfcc) phase of yttrium (Y) using a data-assimilation-based structure search that combines high-resolution powder x-ray diffraction (XRD) data with machine-learning interatomic potentials. By…
Moisture diffusion in polymers and bio-based materials frequently exhibits non-Fickian behavior that cannot be described by classical diffusion models. The Langmuir model, which accounts for the coexistence of mobile and bound water…
Hydrogen-vacancy interactions play an important role in governing hydrogen transport and embrittlement in body-centered cubic (BCC) metals. In this study, a multiscale approach combining density functional theory (DFT) and kinetic Monte…
Altermagnets offer a route to spin-polarized electronic states without macroscopic magnetization, because compensated magnetic order can generate momentum-dependent spin splitting through crystal-symmetry-controlled exchange fields.…
Altermagnets are a recently identified class of collinear antiferromagnets that host large spin-split electronic bands, offering a promising platform for efficient spin-current generation. Among proposed candidates, the metallic oxide RuO2…
Spatial control of topology is highly desirable for realizing tunable quantum functionalities in materials. Moir\'e superlattices formed by twisting van der Waals heterostructures provide a natural platform for spatially modulated…
Reducing coating thermal noise in future gravitational-wave detectors requires identifying the atomic motifs that control mechanical loss in amorphous optical coatings. We combine grazing-incidence X-ray pair distribution function…
CaCuSi$_4$O$_{10}$ powder was studied by differential scanning calorimetry and thermogravimetry methods in the range from room temperature to 1450$\,^{\circ}$C at heating and cooling rates of 20$\,^{\circ}$C/min. The process of…