Effects of single- and multi-substituted Zn ions in doped 122-type iron-based superconductors
YuanYuan Zhao, Bo Li, Wei Li, Hong-Yi Chen, Kevin E. Bassler, C. S. Ting
DOI 10.1103/PhysRevB.93.144510 · Physical Review B
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Abstract
Recent experiments on Zn-substituted 122-type iron-based superconductors (FeSCs) at electron- and hole-doped regions provide us with a testing ground for understanding the effect of Zn impurities in these systems. Our first-principles calculations of the electronic structure reveal that the Zn 3d orbitals are far below the Fermi level and are chemically inactive, while the Zn 4s orbital is partially occupied and its wave function overlaps with the 3d orbitals of neighboring Fe ions. This suggests that the impurity effect originates in the Zn 4s orbital, not its 3d orbitals. Employing a phenomenological two-orbital lattice model for 122-FeSCs and the self-consistent Bogoliubov–de Gennes equations, we study how the Zn impurities suppress the superconductivity in electron- and hole-doped compounds. Our obtained results qualitatively agree with the experimental measurements.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Ba0.5K0.5Fe2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| BaFe1.89-2xZn2xCo0.11As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| Ba(Fe1-xZnx)2As2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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