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Electronic structure and magnetism of La4Ni3O8 from first principles

Author:
Liu, Ting  Zhang, Guoren  Zhang, Xiaoli  Jia, Ting  Zeng, Zhi  Lin, H. Q.  


Journal:
JOURNAL OF PHYSICS-CONDENSED MATTER


Issue Date:
2012


Abstract(summary):

The magnetic and electronic properties of La4Ni3O8 are investigated by performing the full-potential linearized augmented plane wave method. The C-type antiferromagnetic spin ordering is preferred and a molecular correlated insulating state with high-spin Ni ions is found. Our results have proved that this insulating state is caused by a correlation effect and the strong interlayer interaction. Such strong interlayer coupling results from the high-spin occupation of Ni ions.


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