Abstract
Doping of the semiconductor photocatalyst NaTaO3 with La is known to produce stepped features on the surfaces. Similar stepped-surface features can be produced in the undoped material by repeated high temperature calcination. In this work, density functional theory calculations for both La-doped and undoped NaTaO3 bulk and surfaces have been carried out to explore the hypothesis that La doping and high T calcination produce a common effect that favors the formation of stepped surfaces. It is found that La doping and oxygen vacancies lead to similar zig-zag distortions in the surface structure. It is suggested that this zig-zag distortion may induce the formation of the stepped-surface structures.
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