Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS) Using Density Functional Theory

Table 1

Comparison of the calculated and experimental lattice constants.

		LDA	PBE	GGA + U	PBE0
Phase
zb	Present	a = 5.819	a = 5.979	a = 5.847	a = 5.983
	Theory	a = 5.81 [9], 5.85 [30], 5.80 [31]
	Experiment	a = 5.82 [32]
wz	Present	a = 4.158	a = 4.226	a = 4.37	a = 4.160
		c = 6.752	c = 6.863	c = 7.10	c = 6.756
	Theory	a = 4.097 [9], a = 4.160 [30]
		c = 6.752, c = 6.70
	Experiment	a = 4.136 [32]
		c = 6.756