First-Principles Calculations to Investigate Structural, Electronic, Optical, and Elastic Properties of Ceria

Table 1

Calculated and experimental bandgap of ceria in (eV).

Approximation method	Energy bandgap of ceria in (eV)
	O2p-Ce4f	O2p-Ce5d
LDA	2.2	6.0
PBE	2.5	6.0
DFT + U	3.0	5.6
PBE0	4.47	7.1
Experiment [1, 15, 17]	3.0–3.33	6–8