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

Table 1

Lattice parameters for δ-Bi₂O₃ calculated in this work. The experimental value is 5.525 Å.

XC functional	(Å) without SO
LDA	5.4742
B3PW91	5.5389
PBE96	5.5946

[15].