Electronic Structure of Novel Superconductor Ca4Al2O6Fe2As2

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概要

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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 $\Gamma$ 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.

• 2010-12-15

著者

• Terakura Kiyoyuki

  Research Center For Integrated Science (rcis) Japan Advanced Institute Of Science And Technology (ja

• Ishibashi Shoji

  Nanosystem Research Institute (NRI) "RICS", AIST, Tsukuba, Ibaraki 305-8568, Japan

• Miyake Takashi

  Nanosystem Research Institute (NRI) "RICS", AIST, Tsukuba, Ibaraki 305-8568, Japan

• Kosugi Taichi

  Nanosystem Research Institute (NRI) "RICS", AIST, Tsukuba, Ibaraki 305-8568, Japan

• Terakura Kiyoyuki

  Research Center for Integrated Science (RCIS), JAIST, Nomi, Ishikawa 923-1292, Japan

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