Investigating the Energetic Ordering of Stable and Metastable TiO2 Polymorphs Using DFT+U and Hybrid Functionals

Journal of Physical Chemistry C

Volumn 119, Issue 36, 2015, Pages 21060-21071

  Curnan, Matthew T ^a   Kitchin, John R ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ELECTRON-ELECTRON INTERACTIONS; FORECASTING; OXIDE MINERALS; TRANSITION METAL OXIDES; TRANSITION METALS;

CHARGE DELOCALIZATION; ENERGETIC PROPERTIES; EXPERIMENTAL RESEARCH; FRACTION PARAMETERS; HYBRID FUNCTIONAL; HYBRID FUNCTIONALS; INFORMATION CONCERNING; TUNABLE MATERIALS;

TITANIUM DIOXIDE;

EID: 84941248260     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b05338     Document Type: Article

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