title: Understanding Doping, Vacancy, Lattice Stability, and Superconductivity in KxFe2-ySe2.
abstract: Metal-intercalated iron selenidesare a class of superconductors that have received much attention but are less understood in comparison with their FeAs-based counterparts. Here, the controversial issues such as Fe vacancy, the real phase responsible for superconductivity, and lattice stability have been addressed based on first-principles calculations. New insights into the distinct features in terms of carrier doping have been revealed.
authors.affiliation: Research and Development Center for Functional Crystals Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences Beijing 100190 P.R. China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Liu
authors.affiliation: Research and Development Center for Functional Crystals Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences Beijing 100190 P.R. China.
authors.forename: Gang
authors.initials: G
authors.lastname: Wang
authors.affiliation: Research and Development Center for Functional Crystals Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences Beijing 100190 P.R. China.
authors.forename: Tianping
authors.initials: T
authors.lastname: Ying
authors.affiliation: Research and Development Center for Functional Crystals Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences Beijing 100190 P.R. China.
authors.forename: Xiaofang
authors.initials: X
authors.lastname: Lai
authors.affiliation: Research and Development Center for Functional Crystals Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences Beijing 100190 P.R. China.
authors.forename: Shifeng
authors.initials: S
authors.lastname: Jin
authors.affiliation: Research and Development Center for Functional Crystals Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences Beijing 100190 P.R. China.
authors.forename: Ning
authors.initials: N
authors.lastname: Liu
authors.affiliation: Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences Beijing 100190 P.R. China; Collaborative Innovation Center of Quantum Matter Beijing P.R. China.
authors.forename: Jiangping
authors.initials: J
authors.lastname: Hu
authors.affiliation: Research and Development Center for Functional Crystals Beijing National Laboratory for Condensed Matter Physics Institute of Physics Chinese Academy of Sciences Beijing 100190 P.R. China; Collaborative Innovation Center of Quantum Matter Beijing P.R. China.
authors.forename: Xiaolong
authors.initials: X
authors.lastname: Chen
keywords: density functional calculations; metal‐intercalated iron selenides; phase diagrams; superconductors