@article{bf8bef70f3394d029f6d43305258a0bd,
title = "Effects of single- and multi-substituted Zn ions in doped 122-type iron-based superconductors",
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.",
author = "Yuanyuan Zhao and Bo Li and Wei Li and Chen, {Hong Yi} and Bassler, {Kevin E.} and Ting, {C. S.}",
note = "Funding Information: This work was supported by the Texas Center for Superconductivity at the University of Houston, the Robert A. Welch Foundation under Grant No. E-1146 (Y.Y.Z. and C.S.T.), and the National Science Foundation under Grants No. DMR-1206839 and No.DMR-1507371 (B.L. and K.E.B.). W.L. is supported by the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB04040300), the National Natural Science Foundation of China (Grants No. 11227902 and No. 11404359), the Shanghai Yang-Fan Program (Grant No. 14YF1407100), and Youth Innovation Promotion Association of the Chinese Academy of Sciences. H.-Y.C. is supported by the Ministry of Science and Technology of Taiwan under Grants No. 104-2112-M-003-003-MY3 and No. 102-2112-M-002-003-MY3, and the National Center for Theoretical Science of Taiwan. Publisher Copyright: {\textcopyright} 2016 American Physical Society.",
year = "2016",
month = apr,
day = "19",
doi = "10.1103/PhysRevB.93.144510",
language = "English",
volume = "93",
journal = "Physical Review B",
issn = "2469-9950",
publisher = "American Physical Society",
number = "14",
}