Materials Science
We introduce a Wannier-type formulation of periodic local vibrational mode theory that yields real-space-localized vibrational modes associated with individual internal coordinates in crystalline solids. These modes are constructed as…
Ferromagnetic solids acquire nontrivial magnetic and caloric properties when the temperature of the structural phase transition approaches the Curie point. Deciphering magneto-structural transitions, i.e. determining their characteristic…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…
Based on classical concept, solidification of alloys is a direct transition from liquid phase to solid phase, by which dendrites and dendritic segregation are produced. Through in-situ and real time morphology observation and XRD test…
Multiscale modeling is essential for understanding the complex behavior of materials. However, accurately transferring all relevant information from one scale to another has remained an outstanding challenge. Neural operators,…
Cu based ternary chalcogenides are gathering attention for sustainable energy applications due to their reduced complexity compared to quaternary alternatives. We used drift diffusion modeling to evaluate the feasibility of photovoltaics…
Crystal generative models have shown rapid progress for accelerating the discovery of bulk, periodic materials. However, many material systems such as 2D superconductors, thin film semiconductors, and catalytic surfaces are diperiodic,…
Dynamic reconfiguration of charge carriers in confined ion-channels under electrical stimulation produces memory effects, where the internal resistance depends on history of the electric field. Vermiculite nanofluidic devices harness this…
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in…
Strong-coupling experiments based on magnons enable the exploration into on-chip demonstrations involving numerous long-lived excitations. Yttrium iron garnet (YIG) has been considered for decades as a gold standard material for magnonics…
Corrosion originates from atomistic reactions occurring at dynamic solid liquid interfaces however, direct experimental observation of these reactions has remained elusive due to the inability to preserve transient interfacial states during…
Previously reported neutron scattering investigations of the canonical relaxor ferroelectric perovskite oxide with a chemical formula Pb(Mg(1/3)Nb(2/3))O3 (PMN) are revisited in order to appreciate the role of the intrinsic bulk…
X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) are powerful probes of electronic structure owing to their chemical and orbital selectivity. For powder samples, however, interpreting RIXS spectral…
Landau level spectroscopy plays an important role in modern condensed-matter physics. In this technique, electrons in a solid are subjected to quantizing magnetic fields and probed experimentally, often through optical methods. Direct and…
X-ray photoelectron spectroscopy (XPS) is a widely used technique for chemical analysis of solid surfaces, sensitive to the chemical environments of atoms via core-level binding energy shifts. While modern instruments allow experimental…
Atomistic simulations generate large volumes of noisy structural data, yet extracting phase labels and continuous order parameters (OPs) in a robust and general manner remains challenging. Existing tools are often specialized to a limited…
Ferroelectric aluminum scandium nitride (Al1-xScxN, AlScN) offers CMOS-compatible integration but suffers from high coercive fields and leakage currents that hinder thickness scaling. Further reduction in thickness is essential for…
Quantitative low-energy electron diffraction [LEED $I(V)$ or LEED $I(E)$, the evaluation of diffraction intensities $I$ as a function of the electron energy] is a versatile technique for the study of surface structures. The technique is…
Reconstructing effective Hamiltonians of condensed matter systems directly from experimental data is challenging because of the intricate relationship between Hamiltonian parameters and observables. Here, we reconstruct an effective…
The mobility of both Fe and Ni atoms in ferromagnetic Fe$_x$Ni$_{1-x}$ alloys ($0.4 \leq x \leq 0.6$) is investigated within the framework of ab initio electronic structure calculations, using the nudged elastic band (NEB) method to…