First-principles study of structural, electronic, and optical properties of the rutile TiO2(011)-2 × 1 surface

Surface Science

Volumn 621, Issue , 2014, Pages 88-93

  Yuan, Feng ^a   Lu, Shixiang ^a   Xu, Wenguo ^a   Zhang, Haifeng ^a  

^a BEIJING INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Density functional theory; Electronic properties; Optical properties; Surface reconstruction; Titanium dioxide

Indexed keywords

BAND GAP NARROWING; DENSITY OF STATE; DIRECT BAND GAP; FIRST-PRINCIPLES STUDY; HIGH PHOTOCATALYTIC ACTIVITIES; OPTICAL ABSORPTION EDGE; THEORETICAL CALCULATIONS; THEORETICAL SIMULATION;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; LIGHT ABSORPTION; OPTICAL PROPERTIES; OXIDE MINERALS; SURFACE RECONSTRUCTION;

TITANIUM DIOXIDE;

EID: 84891810055     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2013.11.003     Document Type: Article

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