A DFT study of the stoichiometric and reduced anatase (0 0 1) surfaces

Applied Surface Science

Volumn 294, Issue , 2014, Pages 42-48

  Ortega, Yanaris ^a   Hevia, Daniel Fernández ^a,c   Oviedo, J ^b   San Miguel, M A ^b  

^a UNIVERSITY OF LAS PALMAS DE GRAN CANARIA   (Spain)

^b UNIVERSITY OF SEVILLE   (Spain)

^c INAEL Electrical Systems SA   (Spain)

Author keywords

Anatase; DFT; Electronic structure; Oxygen vacancy formation energies; Reduced surfaces

Indexed keywords

ELECTRONIC STRUCTURE; ENERGY GAP; TITANIUM DIOXIDE;

ENERGETIC PROPERTIES; OXYGEN VACANCY FORMATION ENERGIES; PARAMETER INFLUENCES; PERIODIC DENSITY; REPULSIVE INTERACTIONS; SYSTEMATIC STUDY; VACANCY CONCENTRATION; VACANCY CREATION;

OXYGEN VACANCIES;

EID: 84894073745     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2013.12.105     Document Type: Article

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