Near Surface Stoichiometry in UO₂: A Density Functional Theory Study

Table 2

Staring and final average layer position of (110) surface.

Layer	Bulk-truncated	Relaxed
0	0	0
1	1.9147	1.9147
2	3.8294	3.8249
3	5.7441	5.7497
4	7.6588	7.6953
5	9.5735	9.6460
6	11.4882	11.5966
7	13.4029	13.5564
8	15.3176	15.5209
9	17.2323	17.4857
10	19.147	19.4075
11	21.0617	21.3027