14 A Theoretical Study on Proton Conduction Mechanism in BaZrO 3 Perovskite
239
Fig. 14.7 The potential
energy curve for proton
conduction in A path of
Ba 2 Zr 4 O 4 H model
Fig. 14.8 The potential
energy curve for proton
conduction in C path of
Ba 2 Zr 4 O 4 H model
Fig. 14.9 The all potential
energy curves for proton
conduction in Ba 2 Zr 4 O 4 H
model
14.3.2 Hartree-Fock (HF) Exchange in Hybrid Kohn-Sham
Pure Kohn-Sham methods such as LDA, GGA and BLYP underestimate bandgap,
since they overestimate orbital overlap. The delocalization effect should be prop-