title: Electronic structure and magnetism of La4Ni3O8 from first principles.
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.
authors.affiliation: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People's Republic of China.
authors.forename: Ting
authors.initials: T
authors.lastname: Liu
authors.forename: Guoren
authors.initials: G
authors.lastname: Zhang
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Zhang
authors.forename: Ting
authors.initials: T
authors.lastname: Jia
authors.forename: Zhi
authors.initials: Z
authors.lastname: Zeng
authors.forename: H Q
authors.initials: HQ
authors.lastname: Lin
mesh_terms: D003198:Computer Simulation; D004553:Electric Conductivity; D007811:Lanthanum / Q000737:chemistry*; D060526:Magnetic Fields; D008956:Models, Chemical; D009532:Nickel / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry*
chemical_list: D010087:Oxides; C103829:lanthanum oxide; D007811:Lanthanum; D009532:Nickel; C028007:nickel monoxide