Table 1 Bulk-terminated atomic positions and optimised displacements (Δ) and occupancy of the surface (four atomic layers) at different conditions.
From: Understanding surface structure and chemistry of single crystal lanthanum aluminate
Atomic Layer (AL) | bulk-terminated | optimised | condition | ||||
|---|---|---|---|---|---|---|---|
x | y | z | Δz(Å) | occupancy | |||
1 | Al(1) | 0 | 0 | 2 | 0.10 (6) | 0.121 (6) | RT, 10−10 Torr |
0.26 (3) | 0.245 (10) | 600 °C, 10−10 Torr | |||||
0.31 (2) | 0.325 (9) | 600 °C, 10−6 Torr | |||||
0.09 (6) | 0.174 (9) | RT, 10−6 Torr | |||||
O(1a) | 0.5 | 0 | 2 | −0.14 (11) | 0.121 (6) | RT, 10−10 Torr | |
−0.19 (6) | 0.245 (10) | 600 °C, 10−10 Torr | |||||
−0.35 (5) | 0.325 (9) | 600 °C, 10−6 Torr | |||||
0.45 (9) | 0.174 (9) | RT, 10−6 Torr | |||||
O(1b) | 0 | 0.5 | 2 | 0.05 (9) | 0.121 (6) | RT, 10−10 Torr | |
0.20 (6) | 0.245 (10) | 600 °C, 10−10 Torr | |||||
0.15 (5) | 0.325 (9) | 600 °C, 10−6 Torr | |||||
−0.09 (11) | 0.174 (9) | RT, 10−6 Torr | |||||
2 | La(2) | 0.5 | 0.5 | 1.5 | −0.090 (5) | 0.321 (2) | RT, 10−10 Torr |
−0.032 (5) | 0.306 (2) | 600 °C, 10−10 Torr | |||||
−0.027 (5) | 0.3120 (17) | 600 °C, 10−6 Torr | |||||
−0.073 (6) | 0.310 (3) | RT, 10−6 Torr | |||||
O(2) | 0 | 0 | 1.5 | −0.03 (5) | 0.321 (2) | RT, 10−10 Torr | |
0.19 (5) | 0.306 (2) | 600 °C, 10−10 Torr | |||||
0.30 (5) | 0.3120 (17) | 600 °C, 10−6 Torr | |||||
0.33 (8) | 0.310 (3) | RT, 10−6 Torr | |||||
3 | Al(3) | 0 | 0 | 1 | 0.136 (10) | 1 | RT, 10−10 Torr |
0.184 (8) | 1 | 600 °C, 10−10 Torr | |||||
0.193 (8) | 1 | 600 °C, 10−6 Torr | |||||
0.268 (12) | 1 | RT, 10−6 Torr | |||||
O(3a) | 0.5 | 0 | 1 | 0.061 (16) | 1 | RT, 10−10 Torr | |
−0.058 (16) | 1 | 600 °C, 10−10 Torr | |||||
−0.094 (14) | 1 | 600 °C, 10−6 Torr | |||||
−0.05 (2) | 1 | RT, 10−6 Torr | |||||
O(3b) | 0 | 0.5 | 1 | −0.195 (16) | 1 | RT, 10−10 Torr | |
−0.115 (16) | 1 | 600 °C, 10−10 Torr | |||||
−0.093 (14) | 1 | 600 °C, 10−6 Torr | |||||
−0.25 (3) | 1 | RT, 10−6 Torr | |||||
4 | La(4) | 0.5 | 0.5 | 0.5 | −0.019 (2) | 1 | RT, 10−10 Torr |
−0.014 (3) | 1 | 600 °C, 10−10 Torr | |||||
−0.022 (3) | 1 | 600 °C, 10−6 Torr | |||||
−0.006 (4) | 1 | RT, 10−6 Torr | |||||
O(4) | 0 | 0 | 0.5 | 0.445 (16) | 1 | RT, 10−10 Torr | |
0.322 (16) | 1 | 600 °C, 10−10 Torr | |||||
0.308 (16) | 1 | 600 °C, 10−6 Torr | |||||
0.36 (2) | 1 | RT, 10−6 Torr | |||||
