Abstract
Using the first principles spin polarized calculations, the electronic structures and magnetic properties of two C atoms and two S atoms doped LaNiO3 (LNO) are investigated. For the double C-doped LNO (C-LNO), C–O–C chain exhibits the ferromagnetic (FM) order arrangement. The introduction of C atoms increases the average magnetic moment of each Ni atom by 0.23 μB/cell and enhances the hybridization between Ni-3d and O-2p states. The C atom generates a weak magnetic moment of 0.07 μB/atom due to the magnetization in the FM ground state. For the case of double S-doped LNO (S-LNO), S–O–S chain exhibits the antiferromagnetic (AFM) order. In the ferromagnetic configuration of S-LNO, each S atom generates a magnetic moment of 0.18 μB/atom due to the Ni–O hybridization. In addition, the interesting phenomenon of magnetic moment reversal of S atoms is observed in both the FM and AFM structures of S-LNO.
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