Table 1 Total energy of different slab structures before and after Pt doping.
Surface | No | 1 | 2 | 3 | 4 | Average E | \({\stackrel{-}{E}}_{s}\)(eV/Å2) | |
|---|---|---|---|---|---|---|---|---|
Fe–Ga | (1 0 0) | E (eV) | − 379.5764 | − 382.6708 | − 384.1361 | − 380.7047 | − 381.7720 | 0.1320 |
S (Å2) | 68.1251 | 69.2346 | 69.2287 | 68.1038 | 68.6730 | |||
(1 1 0) | E (eV) | − 773.8652 | − 773.6429 | − 773.8266 | − 773.7782 | 0.1274 | ||
S (Å2) | 102.2652 | 102.3563 | 101.9178 | 102.1798 | ||||
Fe–Ga–Pt | (1 0 0) | E (eV) | − 382.9563 | − 384.4188 | − 386.0369 | − 382.5636 | − 383.9939 | 0.1259 |
S (Å2) | 8.2348 | 8.3234 | 8.3195 | 8.2650 | 8.2857 | |||
(1 1 0) | E (eV) | − 775.7081 | − 775.3140 | − 775.8527 | − 775.6249 | 0.1319 | ||
S (Å2) | 102.4392 | 102.7928 | 102.3055 | 102.5125 |
