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Table 1 Ground state structural parameters for wurtzite ZnO, rutile SnO₂, and rocksalt MgO obtained with different approximations for the exchange-correlation potential in comparison to low-temperature experimental data

From: Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors

ZnO	GGA	PBE0	scPBE0	Exp.
a [Å]	3.289	3.258	3.255	3.248 [20]
c [Å]	5.308	5.236	5.230	5.204 [20]
u	0.381	0.381	0.381	0.382 [21]
ε _∞	5.01	3.64	3.58	3.72 [22]
α	−	0.25	0.28	−
E _gap [eV]	0.715	3.132	3.425	3.4449 [17]
SnO₂	GGA	PBE0	scPBE0	Exp.
a [Å]	4.834	4.757	4.752	4.737 [23]
c [Å]	3.244	3.193	3.190	3.186 [23]
u	0.307	0.306	0.306	0.307 [23]
ε _∞	4.71	3.76	3.72	3.92 [24]
α	−	0.25	0.27	−
E _gap [eV]	0.609	3.591	3.827	3.596 [18]
MgO	GGA	PBE0	scPBE0	Exp.
a [Å]	4.260	4.211	4.193	4.199 [25]
ε _∞	3.22	2.98	2.90	3.01 [26]
α	−	0.25	0.34	−
E _gap [eV]	4.408	7.220	8.322	7.833 [19]

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