title: Electronic structures of rutile (011)(2 × 1) surfaces: A many-body perturbation theory study.
abstract: Using the GW method within many-body perturbation theory, we investigate the electronic properties of the rutile (011) surfaces with different reconstruction patterns. We find that keeping the Ti:O ratio on the reconstructedsurface to 1:2 enlarges the bandgap of the rutile (011) surface to ca. 4.0 eV. Increasing the content of O atoms in the surface can turn rutile into a semi-metal. For some surfaces, it is important to apply self-consistent GW calculation to get the correct charge distributions for the frontier orbitals, which are relevant to the photocatalytic behavior of TiO2.
authors.affiliation: School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China.
authors.forename: Guokui
authors.initials: G
authors.lastname: Liu
authors.affiliation: School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China.
authors.forename: Tingwei
authors.initials: T
authors.lastname: Chen
authors.affiliation: School of Physics and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, China.
authors.forename: Xiaobiao
authors.initials: X
authors.lastname: Liu
authors.affiliation: School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China.
authors.forename: Fan
authors.initials: F
authors.lastname: Jin
authors.affiliation: School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China.
authors.forename: Shiling
authors.initials: S
authors.lastname: Yuan
authors.affiliation: School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China.
authors.forename: Yuchen
authors.identifier: 0000000299905023
authors.initials: Y
authors.lastname: Ma