Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5

Abstract

A systematic study of the location and energetics of cation dopants in α-V₂O₅ has been conducted using pair-potential methods, supplemented by first-principles calculations. The consequences of doping on intrinsic defect equilibria have been discussed and the effects of selected dopants on Li⁺ and Mg²⁺ diffusion energy barriers have been investigated.