材料科学
Altermagnetic materials combine compensated magnetic order with momentum-dependent spin splitting, offering a fundamentally new route for spintronic functionality beyond conventional ferromagnets and antiferromagnets. While most studies…
We present a first-principles approach for calculating phonon-polariton dispersion relations. In this approach, phonon-photon interaction is described by quantization of a Hamiltonian that describes harmonic lattice vibrations coupled with…
Organic-inorganic halide perovskites (OIHPs) are promising optoelectronic materials, but their instability under radiation environments restricts their durability and practical applications. Here we employ electron and synchrotron X-ray…
The design of structural & functional materials for specialized applications is being fueled by rapid advancements in materials synthesis, characterization, manufacturing, with sophisticated computational materials modeling frameworks that…
Optimizing the performance of organic solar cells (OSCs) hinges on a comprehensive understanding of their nanostructures, yet traditional characterization methods often fall short, delivering incomplete structural snapshots. We introduce…
Addressing climate change calls for action to control CO$_2$ pollution. Direct air and ocean capture offer a solution to this challenge. Making carbon capture competitive with alternatives, such as forestation and mineralisation, requires…
Controlling planar fault shearing mechanisms is key for improving the high-temperature creep performance of gamma prime-strengthened high-temperature superalloys. This work examines how the Ti concentration in L12-strengthened CoNi-based…
Coupled electron-nuclear spins represent a promising quantum system, where the optically induced electron spin polarization can be dynamically transferred to nuclear spins via the hyperfine interaction. Most experiments on dynamic nuclear…
In the past two decades, various classes of topological materials have been discovered, spanning topological insulators, semimetals, and metals. While the observation and understanding of the topology of a material has been a primary focus…
The behavior of dislocations is essential to understand material properties, but their subsurface dynamics that are representative of bulk phenomena cannot be resolved by conventional transmission electron microscopy (TEM). Dark field X-ray…
Multi-particle correlations of exciton-polaritons and reservoir-excitons in the strong light-matter coupling regime dictate the quantum dynamics of optical microcavities. In this letter, we examine the many-body exciton-polariton dynamics…
Mechanical properties in crystals are strongly correlated to the arrangement of 1D line defects, termed dislocations. Recently, Dark field X-ray Microscopy (DFXM) has emerged as a new tool to image and interpret dislocations within crystals…
By means of first-principles density functional calculations, we study the maximally localized Wannier functions for the 2D transition metal dichalcogenides MX2 (M=Mo,W X=S,Se,Te). We found a M^+4-like ionic charge and a single occupied…
By means of first-principles calculations we study the structural and electronic properties of a superlattice made of Sr2RuO4 and Sr3Ru2O7 ruthenate oxides. Due to the symmetry mismatch of the two systems a significant structural…
Polar topological textures in low-dimensional ferroelectrics have emerged as a versatile platform for high-density information storage and neuromorphic computing. While low-order topological states, such as vortices and skyrmions, have been…
Active learning (AL) plays a critical role in materials science, enabling applications such as the construction of machine-learning interatomic potentials for atomistic simulations and the operation of self-driving laboratories. Despite its…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
Understanding microstructural evolution under extreme thermal conditions is essential for advancing metal additive manufacturing (AM). This work demonstrates the feasibility of employing micro-electro-mechanical system (MEMS) heating…
Noncollinear spin structures have attracted tremendous attention because they offer a versatile platform for spin control and manipulation, essential in spintronics. Realizing noncollinearity in ferrimagnetic insulators is of particular…
Ice nucleation is greatly important in areas as diverse as climate change, cryobiology, geology or food industry. Predicting the ability of a substrate to induce the nucleation of ice from supercooled water is a difficult problem. Here, we…