Symmetry and stability of the rutile-based TiO 2 nanowires: Models and comparative LCAO-plane wave DFT calculations

Journal of Physical Chemistry C

Volumn 116, Issue 24, 2012, Pages 13395-13402

  Evarestov, R A ^a   Migas, D B ^b   Zhukovskii, Yu F ^c  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b BELARUSIAN STATE UNIVERSITY OF INFORMATICS AND RADIOELECTRONICS   (Belarus)

^c UNIVERSITY OF LATVIA   (Latvia)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); ATOMIC CHARGE; ATOMIC FUNCTION; BULK-LIKE; CROSS SECTION; CRYSTALLOGRAPHIC SYMMETRY; DFT CALCULATION; EFFECTIVE CHARGE; ELECTRONIC PARAMETERS; GENERALIZED GRADIENT APPROXIMATIONS; GEOMETRY OPTIMIZATION; LINEAR COMBINATIONS; PLANE WAVE; RUTILE TIO; RUTILE TITANIA; STRUCTURE PARAMETER; SYMMETRY GROUPS; TIO; TITANIA; TOTAL ENERGY; UNIT CELL LENGTH; UNIT CELLS;

CALCULATIONS; CRYSTAL ATOMIC STRUCTURE; DENSITY FUNCTIONAL THEORY; ELASTIC WAVES; ELECTRONIC PROPERTIES; ENERGY GAP; GEOMETRY; LITHIUM COMPOUNDS; NANOWIRES; OXIDE MINERALS; THREE DIMENSIONAL; TITANIUM DIOXIDE;

CRYSTAL SYMMETRY;

EID: 84863332675     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3018887     Document Type: Article

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