Electronic Correlations and Absence of Superconductivity in the Collapsed Phase of LaFeAs
arXiv:2012.11939 · doi:10.1103/PhysRevB.103.125125
Abstract
The interplay between structural phase and electronic correlations has been an intriguing topic of research. An prominent example is the pressure-induced uncollapsed to collapsed tetragonal phase transition observed in CaFeAs, which is accompanied with the emergence of superconductivity in the collapsed phase. Recently, a very similar structural phase transition was discovered in LaFeAs, but in contrast to CaFeAs, superconductivity was only observed in the uncollapsed phase, not the collapsed phase. Previous studies have attributed this puzzling observation to the differences in the two materials' band coherence, orbital occupation, and Fermi surface topology. Here, we present a comparative study of LaFeAs and CaFeAs using the DFT+DMFT method. Surprisingly, we find that although La appears to have a valence higher than Ca, the doped one electron actually primarily resides on the La site. This leads to almost the same total Fe- occupancy and electronic correlation strength as well as similar Lifshiftz transition in the Fermi surface topology for the two materials. In addition, we show that the two materials in both structural phases belong to the category of Hund's metals. Our results indicate that the electronic structures of LaFeAs and CaFeAs are not too different, which further suggest that superconductivity might also be induced in the collapsed phase of LaFeAs under similar non-hydrostatic conditions as for CaFeAs.
arXiv comment6 pages, 4 figures
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