相关论文: Energy conversion processes with perovskite-type m…

Materials exhibiting reversible resistive switching in electrical fields are highly demanded for functional elements in oxide electronics. In particular, multilevel switching effects allow for advanced applications like neuromorphic…

Metal halide perovskites represent a flourishing area of research, driven by both their potential application in photo-voltaics and optoelectronics, and for the fundamental science underpinning their unique optoelectronic properties. The…

Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes…

High entropy oxides (HEO) are a recently introduced class of oxide materials, which are characterized by a large number of elements (i.e. five or more) sharing one lattice site which crystallize in a single phase structure. One complex…

The ferroelectric polarization of perovskite oxides is much larger than implied by displacement of static ionic charges. We use an explicitly correlated scheme to investigate the phenomenon; charge transport is evaluated as a geometric…

Advances in first-principles computational approaches have, over the past fifteen years, made possible the investigation of physical properties of ferroelectric systems. In particular, such approaches have led to a microscopic understanding…

Hexagonal oxide perovskites, in contrast to the more familiar perovskites, allow for face-sharing of metal-oxygen octahedra or trigonal prisms within their structural frameworks. This results in dimers, trimers, tetramers, or longer…

Energy demands of modern society require efficient means of energy conversion and storage. Nanocarbons have been identified as versatile materials which combine many desirable properties, allowing them to be used in electrochemical power…

Structural, magnetic and electric properties of a metal-ordered perovskite YBaMn2O6 have been studied by means of powder X-ray diffraction, DSC, magnetic susceptibility, and electric resistivity. It is found that this material undergoes a…

Although perovskite oxides hold promise in applications ranging from solid oxide fuel cells to catalysts, their surface chemistry is poorly understood at the molecular level. Here we follow the formation of the first monolayer of water at…

Pyrochlore oxides with chemical formula of A2B2O7 exhibit a diverse range of electronic properties as a representative family of quantum materials. These properties mostly stem from strong electron correlations at the transition metal B…

We present the functionalization process of a conductive and transparent copper aluminum oxide, copper oxide alloy. The copper aluminum oxide, copper oxide powders were developed by flame spray pyrolysis and their stabilized dispersions…

Under normal conditions, bulk crystals of BiScO$_3$ , BiCrO$_3$, BiMnO$_3$, BiFeO$_3$, and BiCoO$_3$ present three very different variations of the perovskite structure: an antipolar phase, a rhombohedral phase with a large polarization…

Using a materials by design approach, the authors find a class of ordered oxynitride piezoelectrics with perovskite structure. They predict that ordered YSiO2N and YGeO2N are characterized by large nonlinear optic responses and by some of…

Compounds with distorted perovskite structure of the 4-f and 3-d transition metals with the common formula LnTO3 (where Ln is rare-earth element, T is an element from the Fe group) are the most multifold binary oxides of these two groups…

Within the past 20 years or so, there has occurred an explosion of interest in the magnetic behavior of pyrochlore oxides of the type $A_{2}^{3+}$$B_{2}^{4+}$O$_{7}$ where $A$ is a rare-earth ion and $B$ is usually a transition metal. Both…

Antiperovskite nitrides are potential candidates for applications harvesting solar light. With a comprehensive state-of-the-art approach combining hybrid density-functional theory, many-body perturbation theory, the Wannier-Mott model,…

Perovskite oxynitrides have recently attracted attention for their ability to photocatalytically split water. Compared to oxides the arrangement of anions in the material represents a further structural degree of freedom. The bulk…

We have witnessed a wide range of theoretical as well as experimental investigations to envisage external stimuli induced changes in electronic, optical, and magnetic properties in the metal organic complexes, while hybrid perovskites have…

Entropy is a critical, but often overlooked, factor in determining the relative stabilities of crystal phases. The importance of entropy is most pronounced in softer materials, where small changes in free energy can drive phase transitions,…