Correlation effects in the electronic structure of the Ni-based superconducting KNi2S2
Feng Lu, Wei-Hua Wang, Xinjian Xie, Fu-Chun Zhang
DOI 10.1103/PhysRevB.87.115131 · Physical Review B
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Abstract
The density functional theory (DFT) plus Gutzwiller variational method is used to investigate the ground-state physical properties of the newly discovered superconducting KNi2S2. Five Ni-3d Wannier-orbital bases are constructed with DFT, to combine with local Coulomb interaction to describe the normal-state electronic structure of the Ni-based superconductor. The band structure and the mass enhancement are studied based on a multiorbital Hubbard model by using the Gutzwiller approximation method. Our results indicate that the correlation effects lead to the mass enhancement of KNi2S2. Different from the band structure calculated from the DFT results, there are three energy bands across the Fermi level along the X−Z line due to the existence of the correlation effects, which induces a very complicated Fermi surface along the X−Z line. We have also investigated the variation of the quasiparticle weight factor with hole or electron doping and find that the mass enhancement character has been maintained with the doping.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| KNi2S2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 0.46 | Pressure not reported | unknown |
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