Correlation effects in the electronic structure of the Ni-based superconducting KNi2S2

Abstract

The LDA plus Gutzwiller variational method is used to investigate the groundstate physical properties of the newly discovered superconducting KNi2S2. Five Ni-3d Wannier-orbital basis are constructed by the density-functional theory, to combine with local Coulomb interaction to describe the normal state electronic structure of Ni-based superconductor. The band structure and the mass enhanced are studied based on a multiorbital Hubbard model by using 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 LDA 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 quasi-particle weight factor with the hole or electron doping and found that the mass enhancement character has been maintained with the doping.

12 pages, 6 figures

References in corpus (13)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Maximally localized Wannier functions: Theory and applications
• LaFeAsO${}_{1-x}$F${}_x$: A low carrier density superconductor near itinerant magnetism
• Is LaO${}_{1-x}$F${}_x$FeAs an electron-phonon superconductor ?
• Fe-based high temperature superconductivity with Tc=31K bordering an insulating antiferromagnet in (Tl,K)FexSe2 Crystals
• Proximity of antiferromagnetism and superconductivity in LaO${}_{1-x}$F${}_x$FeAs: effective Hamiltonian from ab initio studies
• Iron-based layered superconductor LaO${}_{1-x}$F${}_x$FeAs: an antiferromagnetic semimetal
• Superconducting properties of Fe-based layered superconductor LaO${}_{0.9}$F${}_{0.1-\delta }$FeAs
• Superconductivity at 32K and anisotropy in Tl0.58Rb0.42Fe1.72Se2 crystals
• Mixed-Valence-Driven Heavy-Fermion Behavior and Superconductivity in KNi${}_2$Se${}_2$
• Electronic and magnetic structures of ternary iron selenides AFe${}_2$Se${}_2$ (A=K, Cs, or Tl)
• Charge density wave fluctuations, heavy electrons, and superconductivity in KNi${}_2$S${}_2$
• Electronic Structure and Fermiology of Superconducting LaNiGa${}_2$

Cited by in corpus (4)

• Multiband Superconductivity of Heavy Electrons in TlNi2Se2 single crystal
• Orbital Symmetry and Orbital Excitations in High-$T_c$ Superconductors
• Superconductivity in a new layered nickel-selenide CsNi2Se2
• Trends in structural, electronic properties, Fermi surface topology, and inter-atomic bonding in the series of ternary layered dichalcogenides KNi2S2, KNi2Se2, and KNi2Te2 from first principles calculations