Optical properties, electron-phonon coupling, and Raman scattering of vanadium ladder compounds

Abstract

The electronic structure of two V-based ladder compounds, the quarter-filled NaV${}_2$O${}_5$ in the symmetric phase and the iso-structural half-filled CaV${}_2$O${}_5$ is investigated by ab initio calculations. Based on the bandstructure we determine the dielectric tensor $\epsilon (\omega )$ of these systems in a wide energy range. The frequencies and eigenvectors of the fully symmetric A${}_g$ phonon modes and the corresponding electron-phonon and spin-phonon coupling parameters are also calculated from first-principles. We determine the Raman scattering intensities of the A${}_g$ phonon modes as a function of polarization and frequency of the exciting light. All results, i.e. shape and magnitude of the dielectric function, phonon frequencies and Raman intensities show very good agreement with available experimental data.

11 pages, 10 figures

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Cited by in corpus (7)

• Advantages and developments of Raman spectroscopy for electroceramics
• Raman spectra of fine-grained materials from first principles
• Magneto-Dielectric Effect in the S = 1/2 Quasi-Two Dimensional Antiferromagnet K2V3O8
• Coupling of spin and lattice modes in the S=1/2 two-dimensional antiferromagnet K${}_2$V${}_3$O${}_8$ with magneto-dielectric couplings
• Single-particle spectral function of quarter-filled ladder systems
• Creation and destruction of a spin gap in weakly coupled quarter-filled ladders
• Charge order induced by electron-lattice interaction in NaV2O5