Fig. 4
From: Complete phase diagram of rare-earth nickelates from first-principles
Orbital occupancies in rare-earth nickelates. a \({d}_{{x}^{2}-{y}^{2}}^{\uparrow }\) MLWF on two consecutive Ni sites. The NiL site bears a spin up. b \({d}_{{z}^{2}}^{\uparrow }\) MLWF on two consecutive Ni sites. The NiL site bears a spin up. c O-2p MLWFs oriented along the Ni–O bonds on the two consecutive Ni sites in the spin-up channel. d O-2p MLWFs oriented along the Ni–O bonds on the two consecutive Ni sites in the spin down channel. e Schematic picture of the electronic structure of rare-earth nickelates ground state
