Fig. 2: Low-energy multiplet structures for GaV4S8, GaNb4Se8, and GaTa4Se8.
From: Resonating holes vs molecular spin-orbit coupled states in group-5 lacunar spinels
The excitation energies were calculated for (a) [V4S28Ga6]25−, (b) [Nb4Se28Ga6]25−, and (c) [Ta4Se28Ga6]25− embedded clusters (CAS(7e,12o)). Different spin states S (S = 1/2, 3/2, 5/2) are shown in green, red, and blue, respectively. SOC was accounted for on top of the CASSCF/NEVPT2 wave functions. The corrections brought by NEVPT2 are minor for the Nb- and Ta-based compounds and therefore not depicted (see Supplementary Tables 4 and 5).
