First principles study of oxygen vacancy defects in tantalum pentoxide

First principles total energy calculations were performed to characterize oxygen vacancy defects in tantalum pentoxide (Ta2O5). A simplified version of the crystalline orthorhombic phase of Ta2O5 was used in this study. Results indicate that O vacancies in Ta2O5 can be broadly classified based on their location in the lattice. One type of vacancy that occupies the ‘‘in-plane’’ sites displays deep or midgap occupied states and shallow unoccupied states, while a second type occupying ‘‘cap’’ sites results in shallow occupied states. For a wide range of Fermi levels or chemical potentials, the neutral and 12 charged states of the in-plane type vacancy and the 12 charge state of the cap type vacancy are found to be most stable. © 2003 American Institute of Physics. @DOI: 10.1063/1.1615700#