Related papers: Data-Driven, Physics-Informed Descriptors of Catio…
This work investigates the origins of cation ordering of double perovskites using first-principles theory computations combined with machine learning (ML) and causal relations. We have considered various oxidation states of A, A', B, and B'…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
Structures and properties of many inorganic compounds have been collected historically. However, it only covers a very small portion of possible inorganic crystals, which implies the presence of numerous currently unknown compounds. A…
Ordered oxygen vacancies (OOVs) in perovskites can exhibit long-range order and may be used to direct materials properties through modifications in electronic structures and broken symmetries. Based on the various vacancy patterns observed…
The optimization of properties of perovskite oxides has drawn interest on account of their diverse areas of application. In this work, the hierarchical clustering technique is used to reduce the multi-collinearity among selected features…
The development of high-performance materials for microelectronics, energy storage, and extreme environments depends on our ability to describe and direct property-defining microstructural order. Our present understanding is typically…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Compositional disorder induces myriad captivating phenomena in perovskites. Target-driven discovery of perovskite solid solutions has been a great challenge due to the analytical complexity introduced by disorder. Here, we demonstrate that…
Perovskite oxides are promising catalysts for oxygen evolution reaction (OER), yet the huge chemical space remains largely unexplored due to the lack of effective approaches. Here, we report the distilling of accurate descriptors from…
Perovskite oxides ($AB$O$_3$) have long been central to the advancement of modern condensed matter physics, owing to their rich and tunable electronic and magnetic properties. The quest to understand their various entangled phases has…
Short-range ordering in cation-disordered cathodes can have a significant effect on their electrochemical properties. Here, we characterise the cation short-range order in the antiperovskite cathode material Li$_2$FeSO, using density…
Ferroelectric quantum criticality in perovskite oxides offers a fertile ground for emergent collective phenomena. Here we develop a first-principles-inspired quantum-statistics-based theoretical analysis of the ferroelectric order and…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…
High entropy oxides (HEOs) are a rapidly growing class of compositionally complex ceramics in which configurational disorder is engineered to unlock novel functionality. While average crystallographic symmetry is often retained, local…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr2Y2O7-Y3NbO7 system and to link the dynamical properties…
Tuning the work functions of materials is of practical interest for maximizing the performance of microelectronic and (photo)electrochemical devices, as the efficiency of these systems depends on the ability to control electronic levels at…
The discovery and design of new materials which can efficiently catalyze the oxygen reduction and evolution reactions at reduced temperatures is important for facilitating the widespread adoption of fuel cell and electrolyzer technologies.…
The atomic ordering in complex perovskite alloys is investigated by the cluster variation method (CVM). For the 1/3\{111\}-type ordered structure, the order-disorder phase transition is the first order, and the order parameter of the 1:2…