Materials Science
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any…
To understand the complex interplay of topography and surface chemistry in wetting, fundamental studies investigating both parameters are needed. Due to the sensitivity of wetting to miniscule changes in one of the parameters it is…
We demonstrate the ability of large language models (LLMs) to perform material and molecular property regression tasks, a significant deviation from the conventional LLM use case. We benchmark the Large Language Model Meta AI (LLaMA) 3 on…
We have investigated the thermoelectric and thermal behaviour of Fe-V-W-Al based thin films prepared using radio frequency magnetron sputtering technique at different base pressures (0.1 ~ 1.0 X 10-2 Pa) and on different substrates (n, p…
Rare-earth diantimondes exhibit coupling between structural and electronic orders which are tunable under pressure and temperature. Here we present the discovery of a new polymorph of LaSb$_2$ stabilized in thin films synthesized using…
Thermal switching materials, whose thermal conductivity can be controlled externally, show great potential in contemporary thermal management. Manipulating thermal transport properties through magnetic fields has been accomplished in…
Square net tellurides host an array of electronic ground states and commonly exhibit charge-density-wave ordering. Here we report the epitaxy of DyTe$_{2-\delta}$ on atomically flat MgO (001) using molecular beam epitaxy. The films are…
Alterelectricity is a compensated ferroic state in which quadrupolar electronic order reshapes low-energy electronic structure without producing a net polarization. Here we show that a moir\'e superlattice can turn such order into a…
Methane (CH4) and nitrous oxide (N2O) are potent greenhouse gases that represent substantial chemical energy. Conversion of these abundant waste gases to high-value chemicals typically requires high temperatures up to 1000 C, producing…
Altermagnets combine vanishing net magnetization with nonrelativistic, momentum-dependent spin splitting, offering a new paradigm for spintronics. Spin-crystal symmetry coupling, namely spin-lattice locking, is the defining mechanism of…
Altermagnets are an emergent class of materials combining features of ferro- and antiferro-magnetic materials. They have spin-separated bands normally associated with ferromagnets, but a vanishing net magnetization. Moreover the symmetries…
Refractory multi-principal element alloys (RMPEAs) represent a novel class of alloys characterized by an extensive compositional design space and the potential for exceptional mechanical performance under extreme conditions. While accurate…
Ferroelectric higher-order topological insulators (HOTIs) exhibit tunable physical properties arising from the interplay between ferroelectric polarization and band topology. This work investigates the topological origin of two classes of…
Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to microstructural characterisation and continuum descriptions. Despite rapid…
Grain boundary plane distributions are widely used to infer the mechanisms governing grain boundary formation in polycrystalline materials. We show that such interpretations are inherently ambiguous. Using a unified eight-parameter boundary…
Novelty in materials discovery requires candidates to be distinct, non-redundant, and thermodynamically plausible. While crystallographic databases continue to expand in both size and complexity, making efficient and reliable novelty…
Rare-earth-ferrimagnetic oxides are emerging as attractive platforms for investigating ultrafast spin dynamics. Here, we study the photoinduced magnetization dynamics of epitaxial NiCo2O4 (NCO) thin films by time-resolved magneto-optical…
beta-Ga2O3 is a promising material for next-generation power electronics; however, its performance is strongly affected by lattice defects such as dislocations. In this study, we demonstrate three-dimensional (3D) visualization of…
Integrating two-dimensional semiconductors such as MoS$_2$ with dielectric materials remains a central challenge for their use in future logic technologies. While seed layers are typically introduced to promote dielectric nucleation and…
While the recursive property of entropy is well known in information theory, it is rarely utilized in thermodynamics, despite entropy originating in this field. Moreover, computational tools to implement this concept within first-principles…