Journal
PHYSICAL REVIEW B
Volume 61, Issue 17, Pages 11263-11266Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.61.11263
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We have investigated possible spin and charge ordered states in 3d transition-metal oxides with small or negative charge-transfer energy, which can be regarded as self-doped Mott insulators, using Hartree-Fock calculations on d-p-type lattice models. It was found that an antiferromagnetic state with charge ordering in oxygen 2p orbitals is favored for relatively large charge-transfer energy and may be relevant for PrNiO3 and NdNiO3. On the other hand, an antiferromagnetic state with charge ordering in transition-metal 3d orbitals tends to be stable for highly negative charge-transfer energy and can be stabilized by the breathing-type lattice distortion; this is probably realized in YNiO3.
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