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arXiv · 1104.3072

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

Hatice Ünal·Ersen Mete·Şinasi Ellialtioğlu
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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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Hatice Ünal, Ersen Mete, Şinasi Ellialtioğlu. 2011-04-15. Re-assigning (1x2) reconstruction of rutile TiO_2(110) from DFT+U calculations. https://doi.org/10.1103/physrevb.84.115407

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