An ab initio Hartree - Fock study of the electron-excess gap states in oxygen-deficient rutile TiO2

Surface Science

Volumn 384, Issue 1-3, 1997, Pages 192-200

  Mackrodt, W C ^a   Simson, E A ^a   Harrison, N M ^b  

^a UNIVERSITY OF ST ANDREWS   (United Kingdom)

^b DARESBURY LABORATORY   (United Kingdom)

Author keywords

Ab initio quantum chemical methods and calculations; Low index single crystal surfaces; Single crystal surfaces; Surface defects; Surface electronic phenomena; Surface relaxation and reconstruction; Surface structure, morphology, roughness, and topography

Indexed keywords

CARRIER CONCENTRATION; COMPUTATIONAL METHODS; CRYSTAL DEFECTS; CRYSTAL ORIENTATION; ELECTRON ENERGY LEVELS; ENERGY GAP; MORPHOLOGY; QUANTUM THEORY; RELAXATION PROCESSES; SINGLE CRYSTALS; SURFACE PHENOMENA; SURFACE ROUGHNESS;

HARTREE FOCK CALCULATIONS; LOW INDEX SINGLE CRYSTAL SURFACES; SURFACE RECONSTRUCTION; SURFACE RELAXATION; SURFACE TOPOGRAPHY;

TITANIUM DIOXIDE;

EID: 0031191024     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0039-6028(97)00219-7     Document Type: Article

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