Re-assigning (1x2) reconstruction of rutile TiO_2(110) from DFT+U calculations

Details Re-assigning (1x2) reconstruction of rutile TiO_2(110) from DFT+U calculations Re-assigning (1x2) reconstruction of rutile TiO_2(110) from DFT+U calculations

2011-04-15

arxiv.org/abs/1104.3072v1

Phys. Rev. B 84, 115407 (2011)

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 4 figures, 2 tables

Scientific paper

10.1103/PhysRevB.84.115407

Physically reasonable electronic structures of reconstructed rutile TiO_2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, so called as the DFT+U approach. Two leading reconstruction models proposed by Onishi--Iwasawa and Park et al. were compared in terms of their thermodynamic stabilities.

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