Structural and Electronic Properties of Lithiated SnO2. A Periodic DFT Study

摘要: The structural and electronic properties of the intercalation compound LixSnO2 (x = 1/16, 1/8, 1/4, 1/2, 1) as well inherent diffusion mechanism Li ion into rutile SnO2 were investigated by means periodic density functional calculations. Optimized parameters, cohesive energies, band structure, density-of-states Mulliken charges for system at different ordering each content are reported. energetic profiles process also presented. Our calculation indicates substantial host distortion around sites, predominantly along ab-planes. These deformations found to be related soft B1g, Eu, A2g, A1g vibrational modes very low frequency therefore easy achieved. corresponding variation in volume monotonically increases with concentration. Cohesive energies consistent continuous reversible process. In lithiated SnO2, lithium ...