Table 1 Ru3+ 
wave functions (hole picture) and relative energies (meV).
wave functions (hole picture) and relative energies (meV).From: Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3
| Relative energies | Wave-function composition (normalized weights, %) |
|---|---|---|
Sans SOC: | ||
|ϕ1〉 | 0 | 99.75|α〉 + 0.25|β〉 |
|ϕ2〉 | 69 | 100|γ〉 |
|ϕ3〉 | 72 | 0.25|α〉 + 99.75|β〉 |
With SOC: | ||
|ψ1〉 | 0 | 55|ϕ1, ↓〉 + 23|ϕ2, ↑〉 + 22|ϕ3, ↑〉 |
|ψ2〉 | 157 | 45|ϕ1, ↑〉 + 29|ϕ2, ↓〉 + 26|ϕ3, ↓〉 |
|ψ3〉 | 198 | 48|ϕ2, ↑〉 + 52|ϕ3, ↓〉 |
states (CASSCF)- CASSCF results sans and with SOC for the crystal structure of ref. 28. Only the 4d t2g orbitals were active in CASSCF; by subsequent MRCI, the energies change to 0, 66, 73 sans SOC and to 0, 162, 201 with SOC included. Only one component of the Kramers’ doublet is shown for each CASSCF + SOC relative energy. |α〉 corresponds to the a1g function while |β〉, |γ〉 are
components27.
components