Surface electronic structure of the strongly correlated compound CeCo2P2

Release time:2023-05-30  Hits:

• DOI number:10.1103/PhysRevB.107.195440
• Journal:Physical Review B
• Abstract: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.
• Indexed by:Journal paper
• Translation or Not:no
• Date of Publication:2023-01-01
• Links to published journals:https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.195440