NDLI: Electronic Structure of Ni-Doped BaFe$_{2−x }$Ni$_{ x }$As$_{2}$ (x = 0, 1, 2) Superconductor in the Nonmagnetic and Magnetic States

Content Provider	Springer Nature Link
Author	Inanloo, Z. Khosroabadi, H. Abolhassani, M. R.
Copyright Year	2015
Abstract	The spin configuration, equilibrium crystal structure, and electronic structure of BaFe $_{2−x }$Ni $_{ x }$As $_{2}$ (x = 0, 1, 2) have been investigated by using ab initio pseudopotential Quantum Espresso code in the generalized gradient approximation. The total energy of different Fe(Ni) spin configurations has been calculated to determine the ground state in each doping. The results show an antiferromagnetic order in x = 0.0 and a nonmagnetic state for x = 2.0. Equilibrium lattice and internal parameters for this system have been calculated and compared with the literature data. This study shows that the lattice parameters in the magnetic calculations have been improved relative to the nonmagnetic calculations in comparison to the experimental data. Electronic band structure, Fermi surfaces, and density of states of all doping have been calculated and discussed in detail. The band structure near the Fermi level and Fermi surfaces has been changed considerably by Ni doping. The density of states includes a sharp Fe(Ni)3d orbitals below the Fermi energy and hybridization of As4p and Fe(Ni)3d orbitals in the lower energies.
Starting Page	2365
Ending Page	2371
Page Count	7
File Format	PDF
ISSN	15571939
Journal	Journal of Superconductivity and Novel Magnetism
Volume Number	28
Issue Number	8
e-ISSN	15571947
Language	English
Publisher	Springer US
Publisher Date	2015-04-24
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	FeAs superconductor Magnetic order Density functional theory Electronic structure Strongly Correlated Systems, Superconductivity Magnetism, Magnetic Materials Condensed Matter Physics Characterization and Evaluation of Materials
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Condensed Matter Physics

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