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Title: Charge ordering in Ni1+/Ni2+ nickelates: La4Ni3O8 and La3Ni2O6

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. We obtained the insulating charge-ordered ground state 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. Furthermore, the analogy extends further with the main contribution to the bands near the Fermi energy coming from hybridized Ni d$$_x$$2-$$_y$$2 and O $p$ states.
Authors:
 [1] ;  [2] ;  [3] ;  [1]
  1. Argonne National Lab. (ANL), Argonne, IL (United States). Materials Science Division
  2. Univ. of Santiago (Spain). Dept. of Applied Physics and Inst. of Technological Research
  3. Univ. of California, Davis, CA (United States). Dept. of Physics
Publication Date:
Grant/Contract Number:
AC02-06CH11357; FG02-04ER46111
Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 8; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1352640
Alternate Identifier(s):
OSTI ID: 1287759