Table 2.

List of lattice parameters, bond lengths, energy band gap and Bader effective charge calculated for the rutile phase.

	a [Å]	c [Å]	d0 [Å]	D0 [Å]	Eg [eV]	QTi [|e|]	QO [|e|]
PBEa	4.65345	2.97300	1.96418	2.00662	1.8	+2.23	−1.12
HSEa	4.59042	2.95413	1.94500	1.98050	3.2	+2.43	−1.21
Experimentalb	4.5937	2.9587	1.946	1.984	3.0–3.1
PBEc	4.650	2.971		2.006	1.77	+2.22	−1.12
HSEc	4.590	2.947		1.980	3.05
LDAc	4.557	2.929			1.79

Comparison to experimental data and other theoretical studies are included.

^aPrevious work (ref.³⁰); ^bref.^39,48–50; ^cref.^33,44,51.