Raman spectrum of vanadium pentoxide from density‐functional perturbation theory

Abstract We present ab initio calculation within the framework of the density‐functional theory (DFT) on band structure and vibrational properties of bulk V 2 O 5 . The structure of V 2 O 5 comes from optimization of the experimental data with lattice parameters fixed. The band structure of the optimized structure has been calculated, and the result fits the experimental data very well and also gives similar results as those calculated by other methods. The phonon eigenwavenumbers of the Γ‐ point of V 2 O 5 bulk have been calculated ab initio in density‐functional perturbation theory (DFPT). The calculated vibrational wavenumbers are in good agreement with observed infrared and Raman wavenumbers, and the predictive full phonon dispersion of bulk V 2 O 5 has also been obtained. Further we calculated the Raman spectrum of vanadium pentoxide (V 2 O 5 ) powder sample using the obtained Raman susceptibility. Calculated and measured intensities show overall good agreement. Copyright © 2008 John Wiley & Sons, Ltd.