Paraorbital ground state of trivalent Ni ion in LiNiO${}_2$ from DFT+DMFT calculations

Dm. M. Korotin, D. Novoselov, V. I. Anisimov

In LiNiO${}_2$ Ni${}^{3+}$ ion has $d^7$ configuration in cubic crystal field with one electron on double degenerate $e_g$ orbitals, and such ion is considered to be Jahn-Teller (JT) a…