Abstract
Ab initio calculations allow us to establish a close connection between the Ruddlesden-Popper layered nickelates and cuprates not only in terms of filling of d levels (close to d9) but also because they show Ni1+(S=1/2)/Ni2+(S=0) stripe ordering. The insulating charge-ordered ground state is obtained from a combination of structural distortions and magnetic order. The Ni2+ ions are in a low-spin configuration (S=0) yielding an antiferromagnetic arrangement of Ni1+ S=1/2 ions like the long-sought spin-1/2 antiferromagnetic insulator analog of the cuprate parent materials. The analogy extends further with the main contribution to the bands near the Fermi energy coming from hybridized Ni dx2-y2 and O p states.
Original language | English (US) |
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Article number | 081105 |
Journal | Physical Review B |
Volume | 94 |
Issue number | 8 |
DOIs | |
State | Published - Aug 9 2016 |
Externally published | Yes |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics