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

TL;DR

This study uses DFT+U calculations to analyze reconstructed rutile TiO_2(110)-(1x2) surfaces, comparing two models for their stability and electronic structures.

Contribution

It applies the DFT+U method to evaluate and compare the thermodynamic stability of two reconstructed TiO_2(110) surface models.

Findings

Onishi--Iwasawa model shows higher stability

Electronic structures are consistent with experimental data

DFT+U improves description of d-electron interactions

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.