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Title: Phase stability and large in-plane resistivity anisotropy in the 112-type iron-based superconductor Ca 1 - x La x FeAs 2

The recently discovered high-T c superconductor Ca 1-xLa xFeAs 2 is a unique compound not just because of its low-symmetry crystal structure but also because of its electronic structure, which hosts Dirac-like metallic bands resulting from (spacer) zigzag As chains. We present a comprehensive first-principles theoretical study of the electronic and crystal structures of Ca 1-xLa xFeAs 2. After discussing the connection between the crystal structure of the 112 family, which Ca 1-xLa xFeAs 2 is a member of, with the other known structures of Fe pnictide superconductors, we check the thermodynamic phase stability of CaFeAs 2, and similar hyphothetical compounds SrFeAs 2 and BaFeAs 2 which, we find, are slightly higher in energy. We calculate the optical conductivity of Ca 1-xLa xFeAs 2 using the DFT+DMFT method and predict a large in-plane resistivity anisotropy in the normal phase, which does not originate from electronic nematicity, but is enhanced by the electronic correlations. In particular, we predict a 0.34 eV peak in the yy component of the optical conductivity of the 30% La-doped compound, which corresponds to coherent interband transitions within a fast-dispersing band arising from the zigzag As chains, which are unique to this compound. We also study themore » Landau free energy for Ca 1-xLa xFeAs 2 including the order parameter relevant for the nematic transition and find that the free energy does not have any extra terms that could induce ferro-orbital order. This explains why the presence of As chains does not broaden the nematic transition in Ca 1-xLa xFeAs 2.« less
 [1] ;  [2] ;  [3]
  1. Rutgers Univ., Piscataway, NJ (United States)
  2. Rutgers Univ., Piscataway, NJ (United States); Univ. of Minnesota, Minneapolis, MN (United States)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States); Rutgers Univ., Piscataway, NJ (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 1; Journal ID: ISSN 2469-9950
American Physical Society (APS)
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
OSTI Identifier: