TY - JOUR
T1 - Self-consistent tight-binding atomic-relaxation model of titanium dioxide
AU - Schelling, P.
AU - Yu, N.
AU - Halley, J.
PY - 1998
Y1 - 1998
N2 - We report a self-consistent tight-binding atomic-relaxation model for titanium dioxide. We fit the parameters of the model to first-principles electronic structure calculations of the band structure and energy as a function of lattice parameters in bulk rutile. We report the method and results for the surface structures and energies of relaxed (110), (100), and (001) surfaces of rutile (Formula presented) as well as work functions for these surfaces. Good agreement with first-principles calculations and experiments, where available, is found for these surfaces. We find significant charge transfer (increased covalency) at the surfaces.
AB - We report a self-consistent tight-binding atomic-relaxation model for titanium dioxide. We fit the parameters of the model to first-principles electronic structure calculations of the band structure and energy as a function of lattice parameters in bulk rutile. We report the method and results for the surface structures and energies of relaxed (110), (100), and (001) surfaces of rutile (Formula presented) as well as work functions for these surfaces. Good agreement with first-principles calculations and experiments, where available, is found for these surfaces. We find significant charge transfer (increased covalency) at the surfaces.
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U2 - 10.1103/PhysRevB.58.1279
DO - 10.1103/PhysRevB.58.1279
M3 - Article
AN - SCOPUS:1542778889
SN - 1098-0121
VL - 58
SP - 1279
EP - 1293
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 3
ER -