Kinetic Monte Carlo simulation was applied to investigation of kinetics and mechanism of oxalic acid degradation by direct and heterogeneous catalytic ozonation. La-containing perovskites including LaFeO3, LaNiO3, LaCoO3 and LaMnO3 was studied as catalyst for oxalic acid ozonation. The reaction kinetic mechanisms of each abovementioned catalytic systems has been achieved. The rate constants val...

Solar cells based on organic-inorganic halide perovskites have recently been proven to be remarkably efficient. However, they exhibit hysteresis in their current-voltage curves, and their stability in the presence of water is problematic. Both issues are possibly related to a diffusion of defects in the perovskite material. By using first-principles calculations based on density functional theo...

Goldschmidt's concept of ionic Tolerance Factors was recently shown to be a valuable guideline for the preparation of new compounds within the field of organic-inorganic perovskites. Here, we extend this approach and calculate Tolerance Factors for over 2500 amine-metal-anion permutations of the periodic table. The results suggest the potential existence of more than 600 undiscovered hybrid per...

Within the last several years, metal halide perovskites such as methylammonium lead iodide, CH3NH3PbI3, have come to the forefront of scientific investigation as defect-tolerant, solution-processable semiconductors that exhibit excellent optoelectronic properties. The vast majority of study has focused on Pb-based perovskites, which have limited applications because of their inherent toxicity. ...

Single crystals of hybrid perovskites have shown remarkably improved physical properties compared to their polycrystalline film counterparts, underscoring their importance in the further development of advanced semiconductor devices. Here we present a new method of growing sizable CH3NH3PbCl3 single crystals based on the retrograde solubility behavior of hybrid perovskites. We show, for the fir...

The software package SPuDS has previously been shown to accurately predict crystal structures of AMX(3) and A(1 - x)A'(x)MX(3) perovskites that have undergone octahedral tilting distortions. This paper describes the extension of this technique and its accuracy for A(2)MM'X(6) ordered double perovskites with the aristotype Fm\overline 3m cubic structure, as well as those that have undergone octa...

Halide perovskites have attracted much attention over the past 5 years as a promising class of materials for optoelectronic applications. However, compared to hybrid organic-inorganic perovskites, the study of their pure inorganic counterparts, like cesium lead halides (CsPbX3), lags far behind. Here, a catalyst-free, solution-phase synthesis of CsPbX3 nanowires (NWs) is reported. These NWs are...

Generalized trends in the formation energies of several families of perovskite oxides (ABO3) and plausible explanations to their existence are provided in this study through a combination of DFT calculations, solid-state physics analyses and simple physical/chemical descriptors. The studied elements at the A site of perovskites comprise rare-earth, alkaline-earth and alkaline metals, whereas 3d...

A magnetic study of perovskites R E ( M ~ I . ~ B ~ ) O ~ (RE=Eu, Gd, Tb, Dy, Y; B=Ni, Co) is reported. It is found that investigated perovskites are nonhomogenous ferromagnets with relatively high Curie temperatures. The magnetic anisotropy of Ni-containing perovskites is much lower than that of Co-containing ones. It is supposed that domains with different charge state of ions and magnetic st...

In transition metal oxides, preferential occupation of specific d orbitals on the transition metal ion can lead to the development of a long-range ordered pattern of occupied orbitals. This phenomenon, referred to as orbital ordering, is usually observed indirectly from the cooperative Jahn-Teller distortions (CJTDs) that result as a consequence of the orbital ordering. This paper examines the ...