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First-principle electronic structure study of Ni-doped BaFe2-xNixAs2 (x = 0, 1, 2) superconductor

Inanloo, Z ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.1016/j.physc.2014.06.005
  3. Abstract:
  4. The electronic structure of BaFe2-xNixAs2 (x = 0, 1, 2) as a function of Ni doping has been investigated. Electronic density of states and the band structures are calculated within the first-principle density functional theory for non-magnetic phase. Pseudopotential quantum espresso code in the generalized gradient approximation has been used. Lattice and ionic position parameters of the system have been taken from the experimental data and have been optimized to find the equilibrium structure parameters. The electronic structure is characterized by a sharp Fe/Ni3d peak close to the Fermi level and is dominated by Fe/Ni3d and As4p hybridized states similar to the other Fe-based superconductors, which indicate the important role of these orbitals on the electronic and superconducting properties of these compounds. This study indicates that Ni doping shifts the bands and states near the Fermi level to the lower energy relative to the Fermi level. This electronic structure information is necessary to understand the physical properties of this system by Ni doping
  5. Keywords:
  6. BaFe2As2 system ; Density functional theory ; Electronic structure ; Fe-pnictide superconductor ; Electronic structure ; BaFe2As2 system ; First principles ; Ni-doped ; Pnictides ; Density functional theory
  7. Source: Physica C: Superconductivity and its Applications ; Vol. 506, issue , 2014 , p. 151-153
  8. URL: http://www.sciencedirect.com/science/article/pii/S0921453414001841