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https://www.selleckchem.com/products/dup-697.html We apply density functional theory to estimate the energetics and charge carrier concentrations and, in turn, the resistance across the (210)[001] and (111)[11[combining macron]0] grain boundaries (GBs) in proton conducting Y-doped BaZrO3, assessing four commonly used approximations in space charge modelling. The abrupt core approximation, which models the GB core as a single atomic plane rather than a set of multiple atomic planes, gives an underestimation of the GB resistance with around one order of magnitude for both GBs. The full depletion approximation, which assumes full depletion of effectively positive charge carriers in the space charge layers, has negligible effect on the GB resistance compared to a more accurate model with decaying depletion. Letting protons redistribute in the continuity between atomic planes gives a GB resistance up to 5 times higher than the case where protons are restricted to be located at atomic planes. Finally, neglecting trapping effects between the acceptor doping and the defect charge carriers gives a higher GB resistance with a factor of roughly 2.Recently, the existence of room-temperature ferroelectricity has been experimentally confirmed in a number of two-dimensional (2D) materials. With a switching barrier large enough to be stable against thermal fluctuation, ferroelectricity in even lower dimensions like 1D or 0D may be explored for data storage of higher density, which has been scarcely reported. Here, we show the first-principles design of 0D ferroelectrics/multiferroics based on polar functionalized fullerene. It turns out that the ferroelectric polarization of endohedral metallofullerenes can be reversed with the diffusion of metal ions inside when the fullerene is fixed on a substrate. If its bonding with the substrate is relatively weak, the rotation of fullerene will be more favorable in energy for ferroelectric switching. The switching barriers of both modes, for

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