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First-principles calculations on the electronic and vibrational properties of β-V2O5

Using a first-principles approach based on density functional theory, this paper studies the electronic and dynamical properties of β-V2O5. A smaller band gap and much wider split-off bands have been observed in comparison with α-V2O5. The Raman- and infrared-active modes at the Γ point of the Brillouin zone are evaluated with LO/TO splitting, where the symbol denotes the longitudinal and transverse optical model. The nonresonant Raman spectrum of a β-V2O5 powder sample is also computed, providing benchmark theoretical results for the assignment of the experimental spectrum. The computed spectrum agrees with the available experimental data very well. This calculation helps to gain a better understanding of the transition from α- to β-V2O5.