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Sponsored by the Center for Science and Technology Development of the Ministry of Education
Supervised by Ministry of Education of the People's Republic of China
We present \\\\\\\\textit{ab initio} calculation within the framework of density-functional theory 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 paraments fixed. The band structure of the optimized structure has been calculated, and the result fits the experimental data very well and also gives the similar results as those calculated with other methods. The phonon eignefrequencies of the $\\\\\\\\Gamma$ point of V$_2$O$_5$ bulk have been calculated \\\\\\\\textit{ab initio} in density-functional perturbation theory. The calculated vibrational frequencies are in good agreement with observed Infrared and Raman frequencies, and the predictive full phonon dispersion of bulk V$_2$O$_5$ has also been obtained. Further we calculated the Raman spectrum of V$_2$O$_5$ powder sample using the obtained Raman susceptibility. Calculated and measured intensities show overall good agreement.