Charge ordering in Ni1+/Ni2+ nickelates: La4Ni3 O8 and La3Ni2 O6

Antia S. Botana, Victor Pardo, Warren E. Pickett, Michael R. Norman

Research output: Contribution to journalArticle

9 Citations (Scopus)

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 languageEnglish (US)
Article number081105
JournalPhysical Review B
Volume94
Issue number8
DOIs
StatePublished - Aug 9 2016
Externally publishedYes

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cuprates
Ions
Fermi level
Ground state
ions
insulators
analogs
ground state
configurations
energy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Charge ordering in Ni1+/Ni2+ nickelates : La4Ni3 O8 and La3Ni2 O6. / Botana, Antia S.; Pardo, Victor; Pickett, Warren E.; Norman, Michael R.

In: Physical Review B, Vol. 94, No. 8, 081105, 09.08.2016.

Research output: Contribution to journalArticle

Botana, Antia S. ; Pardo, Victor ; Pickett, Warren E. ; Norman, Michael R. / Charge ordering in Ni1+/Ni2+ nickelates : La4Ni3 O8 and La3Ni2 O6. In: Physical Review B. 2016 ; Vol. 94, No. 8.
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