Related papers: Material Discovery and Design Principles for Stabl…

Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…

Stable oxygen sites on a PdO film over a Pd(100) thin structures with a (sqrt{5} times sqrt{5}) R27^circ surface-unit cell are determined using the first-principles electronic structure calculations with the generalized gradient…

The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…

We describe a first open-access database of experimentally investigated hybrid organic-inorganic materials with two-dimensional (2D) perovskite-like crystal structure. The database includes 515 compounds, containing 180 different organic…

Single Crystal Elastic Constants (SECs) are pivotal for understanding material deformation, validating interatomic potentials, and enabling crucial material simulations. The entropy stabilized oxide showcases intriguing properties,…

The discovery of stable, lead-free halide perovskites for optoelectronic applications is constrained by vast compositional space and limited interpretability of conventional screening approaches. We present a genome-guided, physics-informed…

The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode materials are still based on those identified in the 1990s.…

Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…

Thermionic electron emission cathodes are critical components of various high power and high frequency vacuum electronic devices, electron microscopes, e-beam lithographic devices, and thermionic energy converters, which all demand an…

The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are unknown if the property is governed by a high…

Green hydrogen production is crucial for a sustainable future, but current catalysts for the oxygen evolution reaction (OER) suffer from slow kinetics, despite many efforts to produce optimal designs, particularly through the calculation of…

The development of efficient hydrogen storage materials is crucial for advancing the hydrogen economy and meeting the U.S. Department of Energy's targets of 6.5 wt% and 50 g H₂/L for automotive applications. We present a…

Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type…

The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…

Lead-free halide double perovskites are promising alternatives to Pb-based semiconductors, but their discovery is challenging because structural formability, thermodynamic stability, band-gap placement, optical-transition strength,…

Hybrid perovskites are emerging as highly efficient materials for optoelectronic applications, however, the operational lifetime has remained a limiting factor for the continued progress of perovskite light emitting devices such as light…

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…

A 6-cell solid oxide electrolysis stack was tested under H2O + CO2 co-electrolysis conditions. The cells used in the stack consisted of a nickel-yttria stabilized zirconia (Ni-YSZ) fuel electrode, YSZ electrolyte and lanthanum strontium…

Hexagonal perovskites with face-sharing octahedral connectivity are an underexplored class of materials. We propose quantitative design principles for stabilizing face-sharing ABX3 hexagonal perovskites based on a comparative analysis of…

We report on the magnetic, resistive, and structural studies of perovskite La$_{1/3}$Sr$_{2/3}$CoO$_{3-\delta}$. By using the relation of synthesis temperature and oxygen partial pressure to oxygen stoichiometry obtained from…