Solid-state DFT-assisted Raman study of titaniate nanostructures.

Abstract 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 Na 2 Ti 3 O 7 and NaHTi 3 O 7 structures. The interpretation of the most prominent spectral features commonly reported in the literature have been postulated.