Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of -Bi₂O₃

Figure 4

Total and projected density of states (DOS) for δ-Bi₂O₃ for the case when spin-orbit interaction is considered and using functionals (a) LDA, (b) B3PW91, and (c) PBE96.

(a)

(b)

(c)