2013/02/04 by Feng Lu, Weihua Wang, Wei-Hua Wang +3 · 7 citations
Materials Science · Mathematics · Physics and Astronomy · #Condensed matter physics #Coulomb #Density functional theory #Doping #Electron #Electronic band structure #Electronic correlation #Electronic structure #Fermi level #Fermi surface #Geometry #Hubbard model #Iron-based superconductors research #Line (geometry) #Mathematics #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Superconductivity #Superconductivity in MgB2 and Alloys #Wannier function #cond-mat.supr-con
paper · pdf · doi:10.1103/physrevb.87.115131
published in Physical Review B 87(11) (American Physical Society) · 12 pages, 6 figures
arxiv created 2013/02/04 · openalex publication_date 2013/03/22 · arxiv updated 2015/06/12 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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\ensuremath-Z line due to the existence of the correlation effects, which induces a very complicated Fermi surface along the X\ensuremath-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.