Table 1 Structural properties and energetics for bulk and surface (with and without RuO6 tilts) Sr3Ru2O7 systems. Θ and Φ (°) indicate tilts and rotations as described in Fig. 1c. RuX-O distances (Å) are distances between in-plane Ru and O atoms as seen in Fig. 1a. Total energy differences between FM and lowest energetically AFM phases (ΔE = E AFM  −E FM per formula unit in meV). Stronger FM character is observed at the surface in comparison to the bulk.

From: Predicting hidden bulk phases from surface phases in bilayered Sr3Ru2O7

 

1st RuO6 layer

2nd RuO6 layer

ΔE

Θ1

Φ1

Ru1-O

Ru2-O

Θ2

Φ2

Ru3-O

Ru4-O

Bulk1

0.00

9.71

1.969

1.969

0.00

9.71

1.969

1.969

0.55

EXP-bulk2

0.00

8.05

1.956

1.956

0.00

8.05

1.956

1.956

 

Non-tilted

0.00

10.98

1.981

1.980

0.00

9.65

1.973

1.973

11.0

Tilted

1.89

11.03

1.966

1.999

2.00

9.10

1.968

1.971

22.0

EXP-surf18

2.6 ± 0.8

10.5 ± 3