Anisotropic Electron Polaron Mobility in $\mathrm{V}_{2} \mathrm{O}_{5}$: From $a b$ Initio to Kinetic Monte Carlo

In this work, we investigate electron polaron mobility in pristine orthorhombic <tex xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">$\mathrm{V}_{2} \mathrm{O}_{5}$</tex>, providing insights into its anisotropic transport behavior. All hopping pathways in this material are investigated by using DFT+U. The results obtained are employed to calculate the corresponding transfer rate coefficients and the resulting mobility through LandauZener theory and Kinetic Monte Carlo (KMC) simulations. The KMC simulations allow us to obtain temperature and directiondependent mobility, and the results confirm that hopping is favorable along the [010] direction. An evaluation of the assumptions and computational steps used to relate Landau-Zener theory to charge carrier mobility is presented, accompanied by a comparison with experimental data reported in the literature.