Surface energy and excess charge in (1x2)-reconstructed rutile TiO2(110) from DFT plus U calculations

Unal, Hatice
Ellialtıoğlu, Süleyman Şinasi
Physically reasonable electronic structures of reconstructed rutile TiO2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, the so called DFT + U approach. Two leading reconstruction models proposed by Onishi and Iwasawa [Surf. Sci. Lett. 313, 783 (1994)] and Park and coworkers [Phys. Rev. B 75, 245415 (2007)] were compared in terms of their thermodynamic stabilities.


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Citation Formats
H. Unal, E. METE, and S. Ş. Ellialtıoğlu, “Surface energy and excess charge in (1x2)-reconstructed rutile TiO2(110) from DFT plus U calculations,” PHYSICAL REVIEW B, pp. 0–0, 2011, Accessed: 00, 2020. [Online]. Available: