Journal of Physics, Condensed Matter 2012-10-10

Electronic structure and magnetism of La4Ni3O8 from first principles.

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

Index: J. Phys. Condens. Matter 24(40) , 405502, (2012)

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Abstract

The magnetic and electronic properties of La(4)Ni(3)O(8) 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.