First-principles modeling of oxygen interaction with SrTiO3(001) surface: Comparative density-functional LCAO and plane-wave study

Integrated Ferroelectrics

Volumn 123, Issue 1, 2011, Pages 10-17

  Alexandrov, Vitaly ^a   Piskunov, Sergei ^b,c   Zhukovskii, Yuri F ^c   Kotomin, Eugene A ^c,d   Maier, Joachim ^d  

^a University of California Davis   (United States)

^b UNIVERSITY OF LATVIA   (Latvia)

^c UNIVERSITY OF LATVIA   (Latvia)

^d MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORBITAL; DEFECT-FREE; DENSITY FUNCTIONALS; ELECTRONIC CHARGES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES MODELING; FUEL CELL TECHNOLOGIES; LIMITING STEP; MOLECULAR ADSORPTION; OXYGEN INTERACTION; OXYGEN PENETRATION; OXYGEN SURFACE; PLANE WAVE; PLANE-WAVE BASIS SET; RESISTIVE OXYGEN SENSORS; SRTIO; SURFACE OXYGEN VACANCIES; TIO;

ACTIVATION ENERGY; ADSORPTION; ATOMS; BINDING ENERGY; CALCULATIONS; CERAMIC MEMBRANES; CHEMISORPTION; FUEL CELLS; FUNCTIONAL MATERIALS; METAL IONS; NANOTECHNOLOGY; OXYGEN SENSORS; OXYGEN VACANCIES; PEROVSKITE; QUANTUM CHEMISTRY; STRONTIUM ALLOYS; STRONTIUM TITANATES; SURFACES; TITANIUM DIOXIDE;

MOLECULAR OXYGEN;

EID: 79961201502     PISSN: 10584587     EISSN: 16078489     Source Type: Journal    
DOI: 10.1080/10584587.2011.570586     Document Type: Conference Paper

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