Hartree-Fock calculations of electronic structure of (110)-surface of rutile TiO2: Comparison of single (2D) and periodic (3D) slab models

International Journal of Quantum Chemistry

Volumn 96, Issue 3, 2004, Pages 282-291

  Evarestov, R A ^a   Bandura, A V ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

Crystalline oxides; Periodic HF LCAO method; Rutile; Slab model; Surface energy

Indexed keywords

CALCULATIONS; COMPUTATIONAL METHODS; CONVERGENCE OF NUMERICAL METHODS; CRYSTALLINE MATERIALS; FERMI LEVEL; INTERFACIAL ENERGY; MATHEMATICAL MODELS; TITANIUM DIOXIDE;

ATOMIC ORBITAL METHOD; CRYSTALLINE OXIDE; INTERSLAB VACUUM GAP; RUTILE TITANIUM DIOXIDE; SLAB MODEL;

ELECTRONIC STRUCTURE;

EID: 0347655092     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10764     Document Type: Article

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