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

Table 1

We report the distances between the atoms as labelled in Figure 2 for Tilt72 and Tilt108 before () and after geometry relaxation (). We also report the percentage of relaxation which is calculated as .

	(Å)	(Å)	(%)
Tilt72
	2.213	2.070	−6.46
	2.213	2.016	−8.90
	2.213	1.979	−10.57
	2.213	2.875	29.9
	2.213	2.190	−1.04
	2.213	1.971	−10.94
	2.213	2.114	−4.47
	2.213	2.231	0.81
	3.232	2.685	−16.9
	1.616	2.527	56.4
	4.848	4.848	0.0
	3.232	3.895	20.5
	1.616	2.325	43.9
	4.237	4.453	5.1
	4.237	4.037	−4.7
Tilt108
	2.213	2.179	−1.5
	2.213	1.966	−1.1
	2.213	1.930	−1.27
	2.213	3.602	62.7
	2.213	1.880	−15.0
	2.213	3.114	40.7
	2.213	2.104	−4.9
	2.213	2.081	−5.9
	2.213	1.953	−11.7
	2.213	2.116	−4.4
	2.213	2.192	−1.0
	2.213	2.971	34.2
	3.232	2.524	−21.9
	1.616	2.439	50.9
	4.848	5.489	13.2
	8.080	7.921	−2.0
	6.464	7.771	20.2
	3.232	5.065	56.7
	1.616	2.288	56.4
	4.848	3.709	23.5
	4.237	4.188	−1.2
	4.237	4.285	−1.1