Table 1. a⃗ Lattice Parameters for the Simulation Cells for the Two Doping Casesa.
| strain | –0.20% | 0.85% | 1.88% | 2.94% |
|---|---|---|---|---|
| 25% Mn | 8.737 Å | 8.605 Å | 8.346 Å | 8.320 Å |
| 50% Mn | 8.690 Å | 8.560 Å | 8.432 Å | 8.324 Å |
The 25% Mn case has a jump in lattice parameter between the 0.85% strain and 1.88% strain cases that is not present in the 50% Mn case.