Electronic structure, photocatalytic properties and phonon dispersions of X-doped (X = N, B and Pt) rutile TiO2 from density functional theory

Solid State Sciences

Volumn 22, Issue , 2013, Pages 8-15

  Jha, Prafulla K ^a   Gupta, Sanjeev K ^b   Lukačević, Igor ^c  

^a BHAVNAGAR UNIVERSITY   (India)

^b MICHIGAN TECHNOLOGICAL UNIVERSITY   (United States)

^c JOSIP JURAJ STROSSMAYER UNIVERSITY OF OSIJEK   (Croatia)

Author keywords

Density functional theory; Phonon; Photocatalyses; Raman spectra; Titanium dioxide

Indexed keywords

DENSITY FUNCTIONAL THEORIES (DFT); ELECTRONIC BAND STRUCTURE; FIRST-PRINCIPLES CALCULATION; PHONON DISPERSIONS; PHOTOCATALYTIC MATERIALS; PHOTOCATALYTIC PROPERTY; PLANE-WAVE PSEUDOPOTENTIAL METHOD; VISIBLE LIGHT ABSORPTION;

ACOUSTIC DISPERSION; BAND STRUCTURE; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; OXIDE MINERALS; PHONONS; PHOTOCATALYSIS; PLATINUM; RAMAN SCATTERING;

TITANIUM DIOXIDE;

EID: 84879353694     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2013.05.003     Document Type: Article

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