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We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden-Popper and Dion-Jacobson phases) with a bandgap in the visible part of the solar spectrum. The cal ...
Extensive investigations in understanding the functional mechanisms of metal oxides behind oxygen evolution have been carried out since an electrolyzer has demonstrated promising possibilities as a device to produce hydrogen for electrochemical energy conv ...
The bulk electronic structure, surface composition, conductivity, and electrochemical activity toward the oxygen evolution reaction for the La1-xSrxCoO3 perovskite series (with x = 0, 0.2, 0.4, 0.6, 0.8, 1) are investigated experimentally and theoretically ...
The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the ...
American Association for the Advancement of Science2016