Table 2 Ru3+ splittings (eV), with all five 4d orbitals active in CASSCF.

From: Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3

Ru3+ 4d5 splittings

CASSCF

CASSCF + SOC

MRCI

MRCI + SOC

2 T 2

0

0

0

0

 

0.066

0.193

0.067

0.195

 

0.069

0.232

0.071

0.234

4 T 1

1.08

1.25

1.28

1.33

 

1.12

|

1.30

|

 

1.13

1.37

1.31

1.48

4 T 2

1.76

1.90

1.97

2.09

 

1.81

|

2.01

|

 

1.83

1.98

2.03

2.17

6 A 1

1.01

1.09 (×6)

1.51

1.74 (×6)

  1. Except lowest line, each spin-orbit relative-energy entry implies a Kramers doublet. Just the lowest and highest components are depicted for each group of spin-orbit states. Only the T and A states shown in the table entered the spin-orbit calculations.
Back to article page