First-principles calculations on electronic structures of Fe-vacancy-codoped TiO2 anatase (1 0 1) surface

Physica B: Condensed Matter

Volumn 406, Issue 20, 2011, Pages 3841-3846

  Chen, Qi Li ^a,b   Li, Bo ^a   Zheng, Guang ^a,b   He, Kai Hua ^a,b   Zheng, An Shou ^a  

^a CHINA UNIVERSITY OF GEOSCIENCES   (China)

^b Institute of Material Modeling and Computational Physics   (China)

Author keywords

Electronic structure; Fe impurity; First principles calculations; TiO2 anatase (1 0 1) surface

Indexed keywords

ABSORPTION ENERGIES; BAND GAP NARROWING; BOTTOM LAYERS; EXCHANGE-CORRELATIONS; FE IMPURITY; FE-DOPED; FE-DOPED TIO; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES CALCULATIONS; FORMATION ENERGIES; GENERAL GRADIENT APPROXIMATION; HUBBARD; PHOTO-CATALYTIC; PLANE-WAVE PSEUDOPOTENTIAL METHOD; SPIN-POLARIZED DENSITY FUNCTIONAL THEORY; SURFACE OXYGEN VACANCIES; SYNERGISTIC EFFECT; SYSTEM PROCESS; TI ATOMS; TIO; TIO2 ANATASE (1 0 1) SURFACE; VARIOUS CONFIGURATION; VISIBLE-LIGHT SENSITIVITY;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; IMPURITIES; OXYGEN VACANCIES;

TITANIUM DIOXIDE;

EID: 80051791596     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2011.07.007     Document Type: Article

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