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


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Unal H., METE E., Ellialtioglu S.

PHYSICAL REVIEW B, vol.84, no.11, 2011 (Peer-Reviewed Journal) identifier identifier

  • 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, Scopus

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.