Structural properties of Y-doped BaZrO3 as a function of dopant concentration and position: A density functional study

摘要: Abstract Relative stabilities, structural details and hydrogen binding sites in models of Y-doped barium zirconates with 12.5, 25 37.5% yttrium have been studied using Density Functional Theory (DFT) based periodic approach. Two stable crystal structures were obtained for the possible Zr substitutions Y-containing BaZrO3. Tetragonal space group symmetries found Y ≥ 25% a volume reduction is increasing acceptor dopant percentage. Structural electronic properties remain very similar all considered models. A well established charge difference noticed only oxygen three O Zr, Y configurations. Examination H strength various OH local environments indicated general tendency to stabilize bonds configuration(s) compared ones. clear stabilization content from 12.5 25% not obtained. The strongest are formed BaZrO3 model. Formation configurations was that suggest smaller probability H-uptake high concentrations.