Electronic structure and relaxed geometry of the TiO[sub 2] rutile (110) surface

Journal Article · Sat Jan 15 00:00:00 EST 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.49.2099· OSTI ID:5446618

Vogtenhuber, D; Podloucky, R; Neckel, A ^[1]; Steinemann, S G ^[2]; Freeman, A J ^[3]

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1. Institute of Physical Chemistry, Waehringerstrasse 42, A-1090 Vienna (Austria)
2. Institute de Physique Experimentale, Universite de Lausanne, CH-1015, Dorigny-Lausanne (Switzerland)
3. Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208 (United States)

The [ital ab] [ital initio] full-potential linearized-augmented-plane-wave method for a free-slab geometry was used to calculate the electronic structure and geometry of a clean TiO[sub 2] (110) rutile surface. Surface induced states were found in the density of states, such as an [ital s]-like surface state at [minus]15 eV. Band bending states of width 0.5 eV appear just below the Fermi energy, in agreement with photoemission experiments. The positions of the atoms in the surface and subsurface layers and the corresponding change of Ti-O bond lengths were derived by total-energy minimization. In general, downward relaxations were obtained for which the fivefold-coordinated Ti experienced the largest relaxation of [minus]0.180 A, whereas the second most important relaxation effect, [minus]0.156 A, occurred for the surface O. The calculated Ti-O bond lengths are in very good agreement with experimental data for the TiO[sub 2] (100) surface. The calculated work function 6.79 eV compares favorably with the experimental result of 6.83 eV. Based on an extension of density-functional theory to excited states the valence- and conduction-band gap was calculated to be 1.99 eV, which is in reasonable agreement with the experimental gap of 2.6 eV when compared to the one-particle band gap of 0.65 eV.

• DOE Contract Number: FG02-88ER45372
• OSTI ID: 5446618
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 49:3; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
TITANIUM OXIDES
ELECTRONIC STRUCTURE
BOND ANGLE
BOND LENGTHS
CHEMISORPTION
EPITAXY
RUTILE
SURFACES
CHALCOGENIDES
CHEMICAL REACTIONS
DIMENSIONS
LENGTH
MATERIALS
MINERALS
OXIDE MINERALS
OXIDES
OXYGEN COMPOUNDS
RADIOACTIVE MATERIALS
RADIOACTIVE MINERALS
SEPARATION PROCESSES
SORPTION
TITANIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
360204* - Ceramics
Cermets
& Refractories- Physical Properties