Table 1 Calculated ordering energies for several structural modifications of BaFe2As2 parent, as could be produced via hypothetical lattice-parameter changes.
Scenario | Δa (%) | Δb (%) | Δc (%) | ΔE (meV/Fe) | % change from baseline |
|---|---|---|---|---|---|
baseline | — | — | — | 49.41 | — |
hydrostatic | −1 | −1 | −1 | 42.14 | −14.7 |
c-axis uniaxial | +1 | +1 | −2 | 42.29 | −14.6 |
FM uniaxial | −1 | +1 | — | 53.97 | +9.2 |
AF uniaxial | +1 | −1 | — | 44.78 | −9.4 |
