Electronic hole localization in rutile and anatase TiO2 - Self-interaction correction in Δ-SCF DFT

Chemical Physics Letters

Volumn 506, Issue 1-3, 2011, Pages 42-45

  Zawadzki, Paweł ^a   Jacobsen, Karsten Wedel ^a   Rossmeisl, Jan ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC POTENTIAL ENERGY SURFACE; ELECTRONIC HOLES; HOLE LOCALIZATION; HOLE STATE; NON-LINEARITY; PHOTOLUMINESCENCE MEASUREMENTS; RUTILE AND ANATASE; RUTILE TIO; SELF-CONSISTENT FIELD; SELF-INTERACTION CORRECTIONS; THEORETICAL PREDICTION;

DENSITY FUNCTIONAL THEORY; OXIDE MINERALS; QUANTUM CHEMISTRY; TITANIUM;

TITANIUM DIOXIDE;

EID: 79953165312     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.03.001     Document Type: Article

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