Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: C1.00158 : Electronic structure of oxygen di-vacancies on the (110) surface of rutile
Author:
We report the results of electronic structure calculations for the reduced
surface of rutile (110). We have performed density functional theory
calculations in the framework Hubbard-corrected generalized gradient
approximation (GGA+U) to investigate the electronic signatures of single and
di-vacancies on rutile (110) slabs, both neutral and positively charged. We
have also carried out Bader charge analysis to evaluate the charge transfer
that occurs upon the reduction of the rutile surface. We observe n-type
character for the neutral systems and p-type character for the positive
slabs. For U=3 eV, we observe mid-gap states for the neutral system, while
for U=6 eV, we observe mid-gap states for the positively charged system as
well. Bader analysis shows that the atoms associated with mid-gap states are
those that experience a larger charge transfer. The dependence of the band
gap on the U parameter was also investigated, and the results were compared
with experimental observations in the literature for both electronic
properties and for structural atomic relaxations.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.C1.158
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