Electronic Structure and Magnetism of the Multiband New Superconductor CaRbFe4As4

Abstract

By first-principles calculations, we investigated the electronic structure, magnetism, and Fermi surface (FS) nesting of the newly discovered superconductor CaRbFe4As4. In the nonmagnetic (NM) state, there are ten bands crossing the Fermi level, which is more complicated than other FeAs-based superconductors, showing a multiband character. The FS consists of six holelike sheets around the Γ-point and four electronlike sheets near the Brillouin zone corner M-point. The holelike FSs will overlap with the electronlike FS sheets, if they are shifted by the vector \(\boldsymbol{{q}} = (\pi ,\pi ,0)\). Such FS nesting induces the bare susceptibility peak \(\chi _{0}(\boldsymbol{{q}})\) at the M-point. Fixed spin moment calculations indicate that CaRbFe4As4 has a strong tendency towards magnetism. Total energy calculations predicted that the ground state of CaRbFe4As4 is the stripe antiferromagnetic state. Therefore, CaRbFe4As4 is strongly similar to other FeAs-based superconductors, although it crystallized wit...