材料科学
The discovery of ordered structures in pattern-forming systems, such as the Landau-Brazovskii (LB) model, is often limited by the sensitivity of numerical solvers to the prescribed computational domain size. Incompatible domains induce…
Magnonic crystals (MCs) are emerging spintronic metamaterials capable of manipulating transmission properties of magnons, the quanta of spin waves. Due to the complex relationship between lattice geometry and magnonic band dispersion, it…
Altermagnetism has recently emerged as a new class of spin compensated magnetic materials that exhibit momentum dependent spin splitting despite having zero net magnetization. The origin of these electronic signatures lies in symmetry…
The conventional classification of direct band-gap semiconductors relies on point-like extrema in momentum space. Here, we introduce the concept of domain-direct band gaps, where the conduction-band minimum (CBM) and valence-band maximum…
The past decade has seen rapid growth in the number of experimentally realized two-dimensional (2D) materials with diverse chemical and physical properties. However, information on their crystal structure, synthesis routes, and measured or…
We generalize a previously established ab initio approach-originally developed for hexagonal close-packed (hcp) metals-to accommodate solids with both internal and external degrees of freedom. This extension enables the thermodynamic and…
An implementation of an electron temperature-dependent interaction potential for copper in a two-temperature model-molecular dynamics framework is presented. An algorithm for enforcing energy conservation when using such an interaction is…
A three-way coupled thermo-mechanical fracture model is presented to predict the damage of brittle ceramics, in particular {\alpha}-SiC, over a wide range of temperatures (20-1400 C). Predicting damage over such a range of temperatures is…
We study the high-pressure melting behavior of titanium using laser-driven shock compression with in situ femtosecond x-ray diffraction and molecular-dynamics simulations based on a machine-learned interatomic potential. The MD simulations…
Topological magnetism, characterized by topologically protected spin textures, offers rich physics and transformative prospects for spintronics. However, its stabilization typically demands external magnetic fields, preventing…
Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…
2D magnetism in triangular lattices has already shown potential for hosting exotic magnetic states. Control of these magnetic states, both in terms of magnetic properties and in terms of charge doping would be the next step. This makes…
Density Functional Theory (DFT) is a cornerstone of materials science, yet executing DFT in practice requires coordinating a complex, multi-step workflow. Existing tools and LLM-based solutions automate parts of the steps, but lack support…
We investigate the orbital-to-charge current conversion in CoFeB|CuO bilayers as a function of CuO thickness, employing orbital pumping via ferromagnetic resonance. The dynamic injection of orbital angular momentum into the CuO layer…
This brief report examines the influence of Ga/N flux conditions on Mn incorporation in GaN. Mn-doped GaN layers were grown at 680$^{\circ}$C by molecular beam epitaxy on a Ga-polar GaN(0001) template substrate under Ga-rich, N-rich, and…
We report a comprehensive investigation of the physical properties of the Dirac semimetal compound EuAuBi single crystals, using neutron diffraction, magnetization, electrical transport, and specific heat measurements. EuAuBi crystallizes…
Metal-organic frameworks (MOFs) combine high porosity with structural fragility, raising important questions about their mechanical stability. We develop a rigidity-based framework in which spring networks parameterized by UFF4MOF are used…
Organic photovoltaic (OPV) materials offer a promising path toward sustainable energy generation, but their development is limited by the difficulty of identifying high performance donor and acceptor pairs with strong power conversion…
Thermally activated delayed fluorescence (TADF) emitters are essential for next-generation, high-efficiency organic light-emitting diodes (OLEDs), yet their rational design is hampered by the high computational cost of accurate…
Universal machine learning interatomic potentials have emerged as efficient tools for materials simulation, yet their reliability for elastic property prediction remains unclear. Here, we present a systematic benchmark of four uMLIPs --…