Electronic structure of VO2 studied by x-ray photoelectron and x-ray emission spectroscopies

TL;DR

This study combines experimental spectroscopies and theoretical calculations to analyze the electronic structure of VO2, revealing it is more bandlike than correlated, across monoclinic and tetragonal phases.

Contribution

It provides a comprehensive analysis of VO2's electronic structure using multiple spectroscopic techniques and first-principles calculations, clarifying its bandlike nature.

Findings

VO2's electronic structure is more bandlike than correlated.

Experimental spectra align with band structure calculations.

Differences between monoclinic and tetragonal phases are characterized.

Abstract

A VO2 single-crystal has been subject of a combined investigation by high resolution XPS, x-ray emission spectroscopy with electron and energy-selective x-ray excitation (V L-alpha, V K-beta-5- and O K-alpha emission) and x-ray absorption spectroscopy (O1s). We performed first principles tight-binding LMTO band structure calculations of VO2 in both monoclinic and tetragonal rutile structures and compare the densities of states with the experimental data. From this we conclude that the electronic structure of VO2 is more bandlike than correlated.