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

Table 2

Mechanical parameters of CeO_2.

Method	Approximation method			Experiment
	LDA	PBE	DFT + U
Bulk modulus (GPa)	140.08	155.08	274.97	220 [38]
Young’s modulus (GPa)	162.96	166.48	152.75	228 [37]
Shear modulus (GPa)	62.51	63.11	54.28	87 [37]
Poisson ratio (n)	0.30	0.31	0.40	0.293 [32]
Debye sound velocity (m/s)	3,200.07	3,231.59	3,076.84	—
Debye temperature (K)	395.48	399.37	380.25	489 [37]