First-principles study of TiO2 anatase (1 0 1) surfaces doped with N

Physica B: Condensed Matter

Volumn 404, Issue 8-11, 2009, Pages 1074-1078

  Chen, Qili ^a,b   Tang, Chaoqun ^a   Zheng, Guang ^b  

^a HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b CHINA UNIVERSITY OF GEOSCIENCES   (China)

Author keywords

Anatase (1 0 1) surface; Electronic structure; First principles calculation; Nitrogen doping

Indexed keywords

ANATASE (1 0 1) SURFACE; BAND-GAP NARROWING; BRIDGING OXYGENS; CHARGE COMPENSATIONS; DENSITY-FUNCTIONAL THEORIES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDIES; N-DOPED; NEUTRAL SURFACES; NITROGEN ATOMS; NITROGEN DOPING; OXYGEN ATOMS; PLANE-WAVE PSEUDOPOTENTIAL METHODS; SURFACE RESTRUCTURING; VACANCY FORMATION ENERGIES;

ATOMS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; NITROGEN; OXYGEN; SOLID STATE PHYSICS; SURFACE STRUCTURE; TITANIUM DIOXIDE; TITANIUM OXIDES; VACANCIES;

OXYGEN VACANCIES;

EID: 64149101158     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2008.11.032     Document Type: Article

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