Ab Initio Study of Electronic Transport in Cubic-HfO₂ Grain Boundaries

Table 2

Distances between Hf at the interface of the twisted planes and its neighbouring O atoms for Twin90 and Twin120 before and after relaxation. We also report the percentage of relaxation which is calculated as . In the bulk the distance between O and Hf is 2.195 Å.

	(Å)	(Å)	(%)
Twin90
	1.512	2.064	36.51
	2.213	2.000	−9.62
	2.213	2.006	−9.35
	2.213	2.032	−8.18
	2.213	2.170	−1.94
	2.213	2.199	−0.63
Twin120
	1.512	2.017	33.40
	2.213	1.988	−10.17
	2.213	1.996	−9.81
	2.213	2.074	−6.70
	2.213	2.113	−4.82
	2.213	2.160	−2.56