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Precise determination of the solid-state microstructure of semiconducting polymers is of paramount importance for the further development of these materials in various organic electronic technologies. Yet, prior characterization of the…
The oxygen-exchange behavior has been studied in half-doped manganese and cobalt perovskite oxides. We have found that the oxygen diffusivity in Gd_{0.5}Ba_{0.5}MnO_{3-\delta} can be enhanced by orders of magnitude by inducing…
Nowadays, interest in combining mathematical knowledge about phenomena and data from the physical system is growing. Past research was devoted to developing so-called high-fidelity models, intending to make them able to catch most of the…
Organic semiconductors are indispensable for today's display technologies in form of organic light emitting diodes (OLEDs) and further optoelectronic applications. However, organic materials do not reach the same charge carrier mobility as…
A main goal of data-driven materials research is to find optimal low-dimensional descriptors, allowing us to predict a physical property, and to interpret them in a human-understandable way. In this work, we advance methods to identify…
It is important to accurately model materials' properties at lower length scales (micro-level) while translating the effects to the components and/or system level (macro-level) can significantly reduce the amount of experimentation required…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
It has been widely accepted that the introduction of titanium carbides into titanium-based alloys can significantly enhance the oxidation resistance due to their superior physicochemical stability at elevated temperatures. The present study…
Complex oxides are well known to develop oxygen ordering patterns with well defined periodicities, but their interplay with electronic correlations remains largely unexplored. Here, we report resonant and non-resonant x-ray diffraction data…
The complex perovskite Pb2CoTeO6 (PCTO) has been prepared as polycrystalline powders by solid state reaction route, and the crystal structure and magnetic properties have been investigated using a combination of X-ray and neutron powder…
Predicting the chemical properties of compounds is crucial in discovering novel materials and drugs with specific desired characteristics. Recent significant advances in machine learning technologies have enabled automatic predictive…
Halide double perovskites are an emerging class of semiconductors with tremendous chemical and electronic diversity. While their bandstructure features can be understood from frontier-orbital models, chemical intuition for optical…
Perovskite oxides are already widely used in industry and have huge potential for novel device applications thanks to the rich physical behaviour displayed in these materials. The key to the functional electronic properties exhibited by…
As pointed out by Linus Pauling in his classic work on the relationship between crystal packing and ionic radius ratio, a difference in atomic size can be accommodated more readily by an ordered structure than by a disordered one. Because…
We introduce the proper orthogonal descriptors for efficient and accurate interatomic potentials of multi-element chemical systems. The potential energy surface of a multi-element system is represented as a many-body expansion of…
Physical systems are frequently modeled as sets of points in space, each representing the position of an atom, molecule, or mesoscale particle. As many properties of such systems depend on the underlying ordering of their constituent…
Crystal structures play a vital role in determining materials properties. In Li-ion cathodes, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining Li-ion diffusion kinetics. While a…
Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the…