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 Å 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.

arXiv comment25 pages, 6 figures, 1 table

References in corpus (7)

• Superconductivity at 43 K in Samarium-arsenide Oxides $SmFeAs{O}_{1-x}{F}_x$
• Superconductivity and Phase Diagram in the Iron-based Arsenic-oxides ReFeAsO1-delta (Re = rare earth metal) without F-Doping
• Reaction of O2 with Subsurface Oxygen Vacancies on TiO2 Anatase (101)
• A possible path to a new class of ferromagnetic and half metallic ferromagnetic materials
• Origin of magnetic moments in defective TiO2 single crystals
• Density functional characterization of the antiferromagnetism in oxygen-deficient anatase and rutile TiO2
• Possible Magnetic Behavior in Oxygen-deficient β-PtO2

Cited by in corpus (3)

• Prediction of New Ground State Crystal Structure of Ta2O5
• Structural and Electronic Properties of Ta2O5 with One Formula Unit
• Electronic Structure of Ta${}_2$O${}_5$ Polymorphs: Variation Trend of Band Gap and the Role of Oxygen Vacancies