Electronic structure and magnetism of La(4)Ni(3)O(8) from first principles |
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Authors: | Ting Liu Guoren Zhang Xiaoli Zhang Ting Jia Zhi Zeng H Q Lin |
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Affiliation: | Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People's Republic of China. |
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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. |
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