Surface energy and excess charge in (1x2)-reconstructed rutile TiO2(110) from DFT plus U calculations
PHYSICAL REVIEW B, vol.84, no.11, 2011 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 84 Issue: 11
- Publication Date: 2011
- Doi Number: 10.1103/physrevb.84.115407
- Journal Name: PHYSICAL REVIEW B
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Open Archive Collection: AVESIS Open Access Collection
- TED University Affiliated: No
Abstract
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.