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Raman spectrum of Vanadium Pentoxide from density-functional perturbation theory
Zhou Bo *,Deyan He
Department of Physics, Lanzhou University, Lanzhou 73000, China
*Correspondence author
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Funding: none
Opened online:17 March 2008
Accepted by: none
Citation: Zhou Bo,Deyan He.Raman spectrum of Vanadium Pentoxide from density-functional perturbation theory[OL]. [17 March 2008] http://en.paper.edu.cn/en_releasepaper/content/19375
 
 
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.
Keywords:DFT phonon dispersion Raman spectrum
 
 
 

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