Optical properties and Raman scattering of vanadium ladder compounds

TL;DR

This paper studies the electronic, optical, and vibrational properties of vanadium ladder compounds, focusing on phonon modes and Raman scattering through ab initio calculations to understand their electron-phonon interactions.

Contribution

It provides a detailed ab initio analysis of phonon modes and Raman scattering in V-based ladder compounds, highlighting differences due to structural variations.

Findings

Calculated A_g phonon modes for different compounds

Analyzed dielectric tensors as a function of ion displacements

Provided insights into electron-phonon and spin-phonon coupling mechanisms

Abstract

We investigate electronic and optical properties of the V-based ladder compounds NaV2O5, the iso-structural CaV2O5, as well as MgV2O5, which differs from NaV2O5 and CaV2O5 in the c axis stacking. We calculate ab initio the A_g phonon modes in these compounds as a basis for the investigation of the electron-phonon and spin-phonon coupling. The phonon modes together with the dielectric tensors as a function of the corresponding ion displacements are the starting point for the calculation of the A_g Raman scattering.