Search results for "Crystal defect"
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Indium Doping in Barium Cerate: the Relation between Local Symmetry and the Formation and Mobility of Protonic Defects
2007
The solid solution series Ba(In,Ce)O3-ä has been investigated with respect to structure, formation, and mobility of protonic defects. Compared to the limited solubility of Y2O3 in BaCeO3 and BaZrO3, the complete solubility of In2O3 is suggested to reflect a relation between absolute hardness of the dopant and the ease of insertion into the hosting lattices. Extended X-ray absorption fine structure (EXAFS) was used to probe the local environment of In3+ in barium cerate: in the surroundings of the dopant, the orthorhombic structure is strongly modified, resulting in an increase of local symmetry. The InO6 octahedra are very regular, and there is no indication for any defect clustering. This …
Beyond ideal two-dimensional metals: Edges, vacancies, and polarizabilities
2018
Recent experimental discoveries of graphene-stabilized patches of two-dimensional (2D) metals have motivated also their computational studies. However, so far the studies have been restricted to ideal and infinite 2D metallic monolayers, which is insufficient because in reality the properties of such metallic patches are governed by microstructures pervaded by edges, defects, and several types of perturbations. Here we use density-functional theory to calculate edge and vacancy formation energies of hexagonal and square lattices of 45 elemental 2D metals. We find that the edge and vacancy formation energies are strongly correlated and decrease with increasing Wigner-Seitz radii, analogously…