Figure 4

Models and theoretical calculations.

Models of LS distortions of three representative doped concentrations (a) 0.54%, (b) 0.95% and (c) 2.38%. The white area displays the LS evolutions around W atoms. The variations of average W-W distances and [WO₆] octahedral geometries are shown in the left top and bottom panel, respectively. (d) The relaxed structure projected along [010] axis and (e) the corresponding spatial redistribution of charge density of W doped VO₂ with about 0.6% concentration; |ΔR| (|ΔR| = |R_distorted−R_previous|) based on calculation results give a distinct pattern of doped effects. The blue and red isosurfaces correspond to charge densities of 0.005 e/Å⁻³ and −0.005 e/Å⁻³, respectively. (f) A schematic diagram of concentration scaled influences of W dopants in VO₂, in which shows the low concentration with isolated dopants and the high concentration with interactional dopants.