Table 5.

Change in cation–cation distance (in Å) between neighbouring planes i and j (D_ij) in the [001] direction upon relaxing the slab.

	this study				experiment
	LDA	PBE	PBE-D3	PBEsol	LEED [49]	RHEED [50]
SrO termination
D12	−0.25	−0.27	−0.26	−0.26	−0.20±0.04	0.10
D23	0.11	0.13	0.13	0.11	0.08±0.04	0.05
TiO2 termination
D12	−0.21	−0.23	−0.21	−0.22	0.04±0.04	0.07
D23	0.14	0.16	0.15	0.14	−0.04±0.04	0.05