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The recently discovered (Li$_{0.8}$Fe$_{0.2}$)OHFeSe superconductor providesa new platform for exploiting the microscopic mechanisms of high-$T_c$superconductivity in FeSe-derived systems. Using density functional theorycalculations, we first show that substitution of Li by Fe not onlysignificantly strengthens the attraction between the (Li$_{0.8}$Fe$_{0.2}$)OHspacing layers and the FeSe superconducting layers along the \emph{c} axis, butalso minimizes the lattice mismatch between the two in the \emph{ab} plane,both favorable for stabilizing the overall structure. Next we explore theelectron injection into FeSe from the spacing layers, and unambiguouslyidentify the Fe$_{0.2}$ components to be the dominant atomic origin of thedramatically enhanced interlayer charge transfer. We further reveal that thesystem strongly favors collinear antiferromagnetic ordering in the FeSe layers,but the spacing layers can be either antiferromagnetic or ferromagneticdepending on the Fe$_{0.2}$ spatial distribution. Based on theseunderstandings, we also predict (Li$_{0.8}$Co$_{0.2}$)OHFeSe to be structurallystable with even larger electron injection and potentially higher $T_c$.

physical review. b./physical review. b

Ab-initio Studies of (Li$_{0.8}$Fe$_{0.2}$)OHFeSe Superconductors:  Revealing the Dual Roles of Fe$_{0.2}$ in Structural Stability and Charge  Transfer