Links between the Crystal and Electronic Structure in the New Family of Unconventional Superconductors A2Cr3As3 (A = K, Rb, Cs)

The electronic structure of a new family of superconductors is examined through density functional theory calculations. In contrast with other quasi-1D superconductors, these phases exhibit a relatively complex electronic structure and the Fermi surface contains both 1D and 3D components. It is shown that cations have an almost nil influence on the electronic structure. The absence of a structural Peierls modulation is discussed, and the differences with the structurally related M2Mo6Se6 (M = Tl, In, ...) superconductors are stressed. The large electron mass renormalization and the lack of clear correlation between N(E-F) and T-c suggest the existence of strong electron correlations and an unconventional origin of the superconductivity.