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Re-assigning (1x2) reconstruction of rutile TiO_2(110) from DFT+U calculations (1104.3072v1)
Published 15 Apr 2011 in cond-mat.str-el
Abstract: 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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