Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5. Issue 22 (25th May 2018) - McColl, Kit
Abstract : A systematic study of the location and energetics of cation dopants in α-V2 O5 has been conducted using pair-potential methods, supplemented by first-principles calculations. Abstract : A systematic study of the location and energetics of cation dopants in α-V2 O5 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 Mg 2+ diffusion energy barriers have been investigated.