26 research outputs found
Origin of the different conductive behavior in pentavalent-ion-doped anatase and rutile TiO
The electronic properties of pentavalent-ion (Nb, Ta, and
I) doped anatase and rutile TiO are studied using spin-polarized
GGA+\emph{U} calculations. Our calculated results indicate that these two
phases of TiO exhibit different conductive behavior upon doping. For doped
anatase TiO, some up-spin-polarized Ti 3\emph{d} states lie near the
conduction band bottom and cross the Fermi level, showing an \emph{n}-type
half-metallic character. For doped rutile TiO, the Fermi level is pinned
between two up-spin-polarized Ti 3\emph{d} gap states, showing an insulating
character. These results can account well for the experimental different
electronic transport properties in Nb (Ta)-doped anatase and rutile TiO.Comment: 4 pages, 5 figure