Table 1 Key properties of A2RuO4 compounds

From: Orbital-order as the driving mechanism for superconductivity in ruthenates

 

Ca2RuO4

Sr2RuO4

Mag.

Space group

∆E (meV/ RuO3)

co/ao

m (µB)

Eg (eV)

QJTD (Å/f.u)

Q a-a-c0 (Å/f.u)

Q a0a0c+ (Å/f.u)

Space group

∆E (meV / RuO3)

co/ao

m (µB)

Eg (eV)

QJTD (Å/f.u)

Q a0a0c+ (Å/f.u)

NM

Pbca

0

1.064

–

0

0

0.469

0.558

Cmca

0

1.080

–

0

0

0.005

FM

Pbca

−299

0.984

1.430

0.104

0.023

0.767

0.542

Cmca

−180

1.057

1.364

0

0

0.365

AFM-A

Pbca

−300

0.981

1.425

0.161

0.023

0.768

0.543

Cmca

−178

1.057

1.364

0

0

0.372

AFM-C

Pbca

−302

0.963

1.413

0.574

0.031

0.745

0.590

Pbam

−84

1.065

1.151

0.120

0.044

0.048

PM

P-1

−299

0.967

1.410

0.500

0.031

0.755

0.582

Pm

−142

1.036

1.258

0

0

0.080

Exp.

Pbca (180 K)25

–

0.98125

1.3033

>0.430

0.011

0.683

0.562

I4/mmm (300 K) 26

–

1.06926

–

Met.3

0

0

  1. Energy difference ∆E (in meV/RuO3 motif) between spin-polarized and the non-spin polarized NM solution. Average magnetic moments m exhibited by Ru cations (in µB) as well as band gaps Eg (in eV) are reported. The key structural parameters reflected by the co/ao ratio quantifying the octahedral deformation as well as the amplitude Q of the Jahn-Teller Q2 -type distortion and a-a-c0 and a0a0c+ octahedral rotation (in Å/f.u) are provided. JTD and rotations amplitude are extracted by considering only a single block of perovskites along the c-axis in order to avoid folding of zone boundary modes during the analysis.
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