Orbital selective bandwidth renormalization, Lifshitz transition in Rare Earth doped 112 iron based superconductors AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2018.12.050

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We have presented a systematic density functional theory based first principles electronic structure calculations on Ca 1 - x RE x FeAs 2 for various values of x and different rare earth elements (RE = Ce, Pr, Nd, Sm, Gd). Our study on electronic structure reveals that rare earth doping act as heavy electron doping in this compound. In general, due to heavy electron doping caused by rare earth doping hole bands drift below the Fermi level and the associated Fermi surfaces shrink leading to Lifshitz transition for each RE doping, whereas the electron like Fermi surfaces surge. We emphasize on the fact that rare earth doping causes significant modifications to the band widths of Fe derived bands that are known to be responsible for superconductivity. We demonstrate orbital selective band width renormalization and hence orbital selective electron correlation induced by rare earth doping. The variation of band renormalization ratio with increasing rare earth doping reveals a unique connection between orbital selective band renormalization and Lifshitz transition in 112 iron pnictides. Graphical abstract Download : Download high-res image (218KB) Download : Download full-size image