4.7 Article

Solid-state DFT-assisted Raman study of titaniate nanostructures

出版社

PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2013.08.034

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Solid-state DFT; Linear-response; Titaniate nanostructures; Raman spectroscopy

资金

  1. National Centre for Research and Development, Poland
  2. PL-Grid
  3. Polish Government Plenipotentiary for JINR in Dubna [61/8 11.02.2013]

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The first principle solid-state computations in frame of Density Functional Theory have been employed to analyze the Raman spectra of typical titaniate nanostructures. The Raman scattering studies of the nanotitaniates synthesised hydrothermally at different temperature conditions are reported. Local Density Approximation in combination with linear-response computations have delivered detailed analysis of Raman spectra based on the reference Na2Ti3O7 and NaHTi3O7 structures. The interpretation of the most prominent spectral features commonly reported in the literature have been postulated. (C) 2013 Elsevier B.V. All rights reserved.

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