Materials Science
Mixed ionic electronic transfer (MIET) reactions, such as the oxygen reduction reaction (ORR) at oxide surfaces, are of paramount importance to manifold technologically highly relevant processes and fundamental understanding must be…
Here we report on technology developments implemented into the Graphene Flagship European project for the integration of graphene and graphene-related materials (GRMs) into energy application devices. Many of the technologies investigated…
We propose Materealize, a multi-agent system for end-to-end inorganic materials design and synthesis that orchestrates core domain tools spanning structure generation, property prediction, synthesizability prediction, and synthesis planning…
Under mild mechanical pressure, halide perovskites show enhanced optoelectronic properties. However, these improvements are reversible upon decompression, and permanent enhancements have yet to be realized. Here, we report…
We propose a framework for generating magnetic structures, inspired by the concept of oriented spin space groups (SSGs): magnetic structures are first generated as totally symmetric representations of an SSG and are then rotated such that…
Grain boundary (GB) migration accompanied by Cr depletion is widely observed in Alloy 690 and is closely linked to intergranular degradation and stress corrosion cracking. However, the fundamental driving force for GB migration and its link…
The slip behavior of dislocations and grain boundaries critically governs recrystallization and plastic deformation in Mg alloys and can be strongly influenced by solutes. However, the quantitative effects of solute distribution on defect…
The ab-initio thermodynamic properties of simple cubic polonium ({\alpha}-Po) were studied within the quasi-harmonic approximation (QHA), where both lattice vibrations (phonons) and electronic excitations contributions are included in the…
In this study, we investigate the effect of Mg incorporation on the relative phase stability of the four primary Ga$_2$O$_3$ polymorphs using density functional theory (DFT) calculations, with the goal of rationalizing experimental…
Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate…
Epitaxial strain is a powerful means to engineer emergent phenomena in thin films and heterostructures. Here, we demonstrate that KTaO3, a cubic perovskite in bulk form, can be epitaxially strained into a highly tunable ferroelectric. KTaO3…
The fabrication of functional micro- and nano-electronic devices requires the deposition of high-quality materials of different electronic material classes, such as conductors, semiconductors and insulators. To establish…
In the technique of Electron Backscatter Diffraction (EBSD), the accurate detection and identification of different phases existing in a sample is often limited by overlapping Kikuchi diffraction patterns originating from the extended…
Magnetic structures, which play a central role in determining their physical properties, are known for only very limited compounds. Traditional theoretical approaches to predicting magnetic structures predominantly rely on first-principles…
Magnetic anisotropy in disordered rare-earth-transition metals (RE-TM) compounds arises from RE atoms occupying asymmetric environments within the TM lattice. However, the underlying mechanism that promotes such environments remains not…
Considerable effort continues to be devoted to the exploration of next-generation high-\k{appa} materials that combine a high dielectric constant with a wide band gap. However, machine learning (ML)-based virtual screening has remained…
Initially identified as a promising altermagnetic (AM) candidate, rutile RuO$_2$ has since become embroiled in controversy due to contradictory findings of modeling and measurements of the magnetic properties of bulk crystals and thin…
Non-collinear antiferromagnets (NCAFMs) are appealing for antiferromagnetic spintronics, as they combine the advantages of collinear antiferromagnets with novel emergent phenomena stemming from their complex spin structures. These phenomena…
Adding a few atomic percent of Bi to III--V semiconductors leads to significant changes in their electronic structure and optical properties. Bismuth substitution on the pnictogen site leads to a large increase in spin-orbit splitting…
Perovskite oxides are attractive for reactions in photo/electrocatalytic schemes, and extrinsic doping is a common strategy for tuning their properties. It is widely known that extrinsic dopants impact the structure and stability of…