材料科学
We investigated the magnetotransport properties of single-crystals of tetragonal van der Waals compound EuNi$_2$As$_2$, that orders antiferromagnetically below 14.6 K in an incommensurate helical structure. Metamagnetic transitions are…
Molecular passivation of surface defects is key to improving the optoelectronic performance of hybrid halide perovskite materials, but the underlying atomistic mechanisms are incompletely understood. While machine-learned interatomic…
High-electron-mobility transistors (HEMTs) made with III-nitride materials are of potential use in high-temperature electronic applications including power electronics, communications, aerospace and space exploration. However, the demands…
Grain-refined metals typically exhibit high strength, yet their engineering applications are often constrained by grain coarsening under thermo-mechanical loading. Recent experiments have revealed abnormal grain growth (AGG) in…
Phonon scattering selection rules are known to control heat flow through bulk solids. Here we show that these selection rules also modulate heat flow through nanoscale semiconductor films, although through a previously-unexplored mechanism.…
Molecular crystals are a highly polymorphic class of materials, with a single molecule commonly crystallizing via multiple packing patterns, making structure and property prediction very challenging. Crystal structure prediction typically…
We systematically investigated the magnetic, dielectric, and MD properties of BaFe12-xMexO19 ceramics prepared by a solid-state reaction method. The Ga3+ cations with a smaller radius preferentially substitute the Fe3+ ions in FeO6…
Soft lattices combined with strong electron-phonon coupling in metal halide perovskites result in a complex interplay between electronic and lattice degrees of freedom. This interplay complicates the interpretation of time-resolved…
Understanding how nanoconfinement alters the dynamics of glass-forming aqueous electrolytes is essential for clarifying the interplay among ionic hydration, hydrogen-bond structure, and interfacial effects. Here, LiCl.6H2O was investigated…
Tetrahydrofuran (THF) is a benchmark guest for probing clathrate hydrate thermodynamics because a stoichiometric aqueous solution (THF.17H2O) forms structure-II (sII) hydrate at ambient pressure with a well-defined dissociation temperature.…
Altermagnets exhibit momentum-dependent spin splitting without net magnetization, providing a unique platform where magnetic order, electronic structure and lattice dynamics intertwine. Here, using first-principles calculations, we…
This study investigates the structural, electronic, mechanical, optical, thermodynamic, and superconducting properties of ZrRuAs and HfRuP. Electronic band structure calculations reveal topological semimetallic behavior in both compounds…
Implementing novel features and experimental algorithms into widely adopted density functional theory (DFT) codes is frequently hindered by complex legacy architectures and the use of compiled languages such as Fortran. These production…
Entropy-stabilized oxides (ESOs) open access to vast multicomponent compositional spaces, but identifying promising candidates remains challenging because of the large number of possible mixtures and the need to assess their stability…
We present a real-time Floquet analysis method for extracting quasi-energies and Floquet states directly from propagated wavefunctions. By reconstructing the one-period evolution operator from overlaps between time-evolved states, the…
Pressure provides a powerful thermodynamic route to access hidden structural states in functional materials, yet the microscopic origin of pressure-induced amorphization remains elusive in many complex chalcogenides. Here we report a…
We investigate band-structure effects on the absorption spectra of quantum impurities in Dirac materials. We uncover the formation of novel quasiparticles -- Dirac-Fermi polarons -- emerging from the dressing of impurities by excitations…
This study presents a comprehensive investigation of the pressure dependent structural, electronic, optical, mechanical, and bonding properties of orthorhombic boron rich chalcogenides B6S and B6Se. Calculations were performed using density…
Two-dimensional (2D) altermagnets (AMs) are highly desirable for ultrafast, stray-field-free spintronics because they combine compensated magnetic order and momentum-dependent spin splitting with the scalability, tunability, and interface…
Morphology, material property, and mechanical constraint jointly govern the chemo-mechanical behavior of ion-intercalation particles, yet their coupled effects remain insufficiently understood. Here we establish a thermodynamically…