Exceptionally Long-ranged Lattice Relaxation in Oxygen-deficient Ta2O5

Abstract

The lattice relaxation in oxygen-deficient Ta2O5 is investigated using first-principles calculations. The presence of a charge-neutral oxygen vacancy can result in a long-ranged lattice relaxation which extends beyond 18 {\AA} from the vacancy site. The lattice relaxation has significant effects on the vacancy formation energy as well as the electronic structures. The long-ranged behavior of the lattice relaxation is explained in terms of the Hellmann-Feynman forces and the potential energy surface related to the variation of Ta-O bond lengths.