First-principles embedded-cluster calculations of the neutral and charged 
oxygen vacancy at the rutile TiO2(110) surface

Berger, Daniel; Oberhofer, Harald; Reuter, Karsten

doi:/10.1103/PhysRevB.92.075308

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First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO₂(110) surface

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Berger, D., Oberhofer, H., & Reuter, K. (2015). First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO₂(110) surface. Physical Review B, 92(7): 075308. doi:/10.1103/PhysRevB.92.075308.

Cite as: https://hdl.handle.net/21.11116/0000-000A-C14F-4

Abstract

We perform full-potential screened-hybrid density-functional theory calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO₂(110) surface. Solid-state (QM/MM) embedded-cluster calculations are employed to account for the strong TiO₂ polarization response to the charged defect states. Similarly to the situation for the bulk O vacancy, the +2 charge state V_O²⁺ is found to be energetically by far the most stable. Only for Fermi-level positions very close to the conduction band, small polarons may at best be trapped by the charged vacancy. The large decrease in the V_O²⁺ formation energy with decreasing Fermi-level position indicates strongly enhanced surface O vacancy concentrations for p-doped samples.