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DOI码：10.1103/PhysRevB.107.195440

发表刊物：Physical Review B

摘要：he �� electrons near the surface of strongly correlated materials show unique properties due to the different environments from those in bulk. Here, we used the density functional theory (DFT) and DFT+dynamical mean field theory method to study the surface electronic structures of the P- and Ce-terminated layer structure of Ce⁢Co2⁢P2. First, we find that the surface states of the paramagnetic P-terminated slab exhibit heavy-fermion behavior. Second, the flat bands of surface Ce−4⁢��5/2 in the P-terminated slab was closer to the Fermi level (����) than that of Ce−4⁢��5/2 in bulk and hybridized with Co−3⁢�� conductive bands at low temperature. However, the surface Ce of the Ce-terminated slab was closer to the atomic state because it is in contact with the vacuum, and its strength of hybridization is lower than that of the P-terminated slab, leading to a weaker Kondo resonance peak near ����. Third, the relaxation of the surface adjusts the dispersion of the bands and enhances the Kondo resonance for the P-terminated slab. Finally, after considering the antiferromagnetic order of Co, we found that the band structure was closer to the experiment results. These results show that Ce⁢Co2⁢P2 is an ideal material for studying interlayer coupling between the two-dimensional Kondo lattice and magnetic layers.

论文类型：期刊论文

是否译文：否

发表时间：2023-01-01

发布期刊链接：https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.195440