Journal
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Volume 79, Issue 12, Pages -Publisher
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.79.123713
Keywords
Ca4Al2O6Fe2As2; electronic structure; first-principles calculation; maximally-localized Wannier function
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Funding
- Ministry of Education, Culture, Sports, Science and Technology, Japan [22104010]
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We have performed the first-principles electronic structure calculation for the novel superconductor Ca4Al2O6Fe2As2 which has the smallest a lattice parameter and the largest As height from the Fe plane among the Fe As superconductors. We find that one of the hole-like Fermi surfaces is missing around the F point compared to the case of LaFeAsO. Analysis using the maximally-localized-Wannier-function technique indicates that the xy orbital becomes more localized as the As-Fe-As angle decreases. This induces rearrangement of bands, which results in the change of the Fermi-surface topology of Ca4Al2O6Fe2As2 from that of LaFeAsO. The strength of electron correlation is also evaluated using the constraint RPA method, and it turns out that Ca4Al2O6Fe2As2 is more correlated than LaFeAsO.
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