Valence band excitations in V_2O_5

TL;DR

This study combines theoretical calculations and experimental measurements to analyze the electronic and optical properties of V2O5, revealing anisotropic behavior and providing insights into its band structure and electron transitions.

Contribution

It offers a comprehensive joint theoretical and experimental analysis of V2O5's electronic and optical properties, including detailed band structure and transition contributions.

Findings

Good agreement between theoretical and experimental optical conductivity.

Identified anisotropy in optical properties of V2O5.

Provided values for V3d_xy-O2p hopping terms.

Abstract

We present a joint theoretical and experimental investigation of the electronic and optical properties of vanadium pentoxide. Electron energy-loss spectroscopy in transmission was employed to measure the momentum-dependent loss function. This in turn was used to derive the optical conductivity, which is compared to the results of band structure calculations. A good qualitative and quantitative agreement between the theoretical and the experimental optical conductivity was observed. The experimentally observed anisotropy of the optical properties of V_2O_5 could be understood in the light of an analysis of the theoretical data involving the decomposition of the calculated optical conductivity into contributions from transitions into selected energy regions of the conduction band. In addition, based upon a tight binding fit to the band structure, values are given for the effective V3d_xy-O2p hopping terms and are compared to the corresponding values for alpha'-NaV_2O_5.