Electronic Structure of Novel Superconductor Ca4Al2O6Fe2As2

Abstract

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 Gamma 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.

5 pages, 6 figures, 2 tables

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• Least momentum space frustration as a condition for "high $T_c$ sweet spot" in the iron-based superconductors
• High-Tc Nodeless s_\pm-wave Superconductivity in (Y,La)FeAsO_{1-y} with Tc=50 K: 75As-NMR Study
• NMR evidence for an intimate relationship between antiferromagnetic spin fluctuations and extended s-wave superconductivity in mono-crystalline SrFe2(As_{1-x}P_{x})2
• Antiferromagnetic Order and Superconductivity in Sr4(Mg0.5-xTi0.5+x)2O6Fe2As2 with Electron Doping: 75As-NMR Study
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• Understanding the re-entrant superconducting phase diagram of an iron-pnictide Ca${}_4$Al${}_2$O${}_6$Fe${}_2$(As${}_{1-x}$P${}_x$)${}_2$
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• First-principles Electronic Structure of Superconductor Ca${}_4$Al${}_2$O${}_6$Fe${}_2$P${}_2$: Comparison with LaFePO and Ca${}_4$Al${}_2$O${}_6$Fe${}_2$As${}_2$
• Successive transition from superconducting to antiferromagnetic phase in (Ca_6(Al, Ti)_4O_y)Fe_2As_2 studied via ^{75}As and ^{27}Al NMR