The theoretical lattice constants given for rutile TiO2 in the text (⁠a=4.65Å and c=2.98Å⁠) correspond to self-consistent PW91 calculations. All calculations in the paper were, however, done at the self-consistent RPBE lattice constants, a=4.6853Å and c=3.0039Å⁠.

© 2005 American Institute of Physics.
2005
American Institute of Physics