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(a) Experimental and (b) calculated (αħω)½ vs photon energy ħω,where α is absorption coefficient, for Mg-doped VO2 with the shown Mg/(V + Mg) atomic ratios. The shaded bell-shaped region signifies relative luminous efficiency of the eye (Ref. 12).
Schematic band structure for monoclinic, semiconducting VO2 according to Goodenough (Ref. 13). EF denotes Fermi level.
Optimized structure for Mg-doped VO2 with Mg/(V + Mg) = 0.125, as obtained from calculations using the HSE functional. The figure shows the contents of the 2 × 1 × 1 supercell plus some additional atoms from a neighboring supercell. V–V separations are given in nanometers.
Total and partial density of states (DOS) for V and O calculated by use of the HSE functional for Mg-doped VO2 with the Mg/(V + Mg) atomic ratio (a) 0.125 and (b) 0.25. Characters of the bands are noted, as are the band gaps. EF denotes Fermi energy and f.u. means formula unit.
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