Electronic structure and phase stability of low-temperature Ba(Fe1-xNix)2As2 superconductor

To understand the electron doping effect into the parent compound BaFe2As2, we have theoretically evaluated phase stability and electronic structure of low temperature nickel (Ni) doped Ba(Fe1-xNix)2As2 superconductor. The optimized Fmmm phase are calculated by first principles pseudopotential and p...

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Bibliographic Details
Main Authors: Kamaruddin, K. H., Zabidi, N. A., Rosli, Ahmad Nazrul, Yahya, Muhd Zu Azhan, Taib, Mohamad Fariz Mohamad
Format: Conference Proceeding
Language:English
Subjects:
Antiferromagnetism
Band structure
Band structure of solids
Density of states
Doping
Electronic structure
First principles
Iron
Mathematical analysis
Nickel
Phase stability
Plane waves
Stability analysis
Structural stability
Superconductivity
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Summary:To understand the electron doping effect into the parent compound BaFe2As2, we have theoretically evaluated phase stability and electronic structure of low temperature nickel (Ni) doped Ba(Fe1-xNix)2As2 superconductor. The optimized Fmmm phase are calculated by first principles pseudopotential and plane wave calculations within generalized-gradient approximation (GGA) with Perdew-Perke-Ernzerhof (PBE) exchange correlation functional. Our results show that nonmagnetic (NM) and antiferromagnetic (AFM) state having anisotropic spin configuration in the band structure calculation. This finding shows that a clear gap is observed in the band structure upon optimally Ni doping in the NM state with a small indirect gap 43.68 meV is found in the direction of G-X points. A spin gap 47.8 meV is obtained when a spin polarized orbital calculation is introduced to the system. The hybridization of Fe/Ni-3d and As-4p in the density of states (DOS) results a metallic region near the Fermi level and flat bands exist below the level. We suggest the observation provides a crucial understanding in the superconductivity of the materials.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4968108