Energetics of charged point defects in rutile TiO2 by density functional theory

Acta Materialia

Volumn 57, Issue 19, 2009, Pages 5882-5891

  Li, X ^a   Finnis, M W ^c   He, J ^b   Behera, R K ^b   Phillpot, S R ^b   Sinnott, S B ^b   Dickey, E C ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b J Crayton Pruitt Family Department of Biomedical Engineering   (United States)

^c IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

Artificial electrostatic correction; Charged point defect; DFT; Thermodynamics

Indexed keywords

ARTIFICIAL ELECTROSTATIC CORRECTION; CHARGE STATE; CHARGED DEFECTS; CHARGED POINT DEFECT; DEFECT FORMATION ENERGIES; DFT; DFT CALCULATION; ELECTROSTATIC INTERACTIONS; ELECTROSTATIC POTENTIALS; EXPERIMENTAL DATA; EXPERIMENTAL MEASUREMENTS; HIGH-T; INTERSTITIALS; OXYGEN PARTIAL PRESSURE; P-TYPE; PERIODIC BOUNDARY CONDITIONS; PHASE SPACES; RUTILE TIO; THERMODYNAMIC CALCULATIONS; TIO;

DEFECTS; ELECTROSTATICS; OXIDE MINERALS; OXYGEN; OXYGEN VACANCIES; PHASE DIAGRAMS; PHASE SPACE METHODS; POINT DEFECTS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; THERMODYNAMICS; TITANIUM; TITANIUM OXIDES;

DENSITY FUNCTIONAL THEORY;

EID: 70349775635     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2009.08.014     Document Type: Article

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