Fig. 3 | npj Quantum Materials

Fig. 3

From: Complete phase diagram of rare-earth nickelates from first-principles

Fig. 3

Key electronic properties of rare-earth nickelates ground state. a, b Total and projected spin-polarized density of states (arbitrary units). The Fermi level is located at 0 eV. The upper (lower) panels correspond to spin-up (down). c Total number of electrons ascribed to both Ni sites during the sphere integrations. d Average BECs of both Ni sites. e Computed magnetic moment (in μ B) of the NiL site. The magnetic moment of NiS is exactly zero in the calculation. f Charge disproportionation δ extracted from the empirical Brown valence bond model

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