title: Electronic structure of quasi-one-dimensional superconductor K2Cr3As3 from first-principles calculations.
abstract: The electronic structure of quasi-one-dimensional superconductor K2Cr3As3 is studied through systematic first-principles calculations. The ground state of K2Cr3As3 is paramagnetic. Close to the Fermi level, the Cr-3dz(2), dxy, and d(x(2)-y(2)) orbitals dominate the electronic states, and three bands cross EF to form one 3D Fermi surface sheet and two quasi-1D sheets. The electronic DOS at EF is less than 1/3 of the experimental value, indicating a large electron renormalization factor around EF. Despite of the relatively small atomic numbers, the antisymmetric spin-orbit coupling splitting is sizable (≈60 meV) on the 3D Fermi surface sheet as well as on one of the quasi-1D sheets. Finally, the imaginary part of bare electron susceptibility shows large peaks at Γ, suggesting the presence of large ferromagnetic spin fluctuation in the compound.
authors.affiliation: Department of Physics, Zhejiang University, Hangzhou 310027, P.R. China.
authors.forename: Hao
authors.initials: H
authors.lastname: Jiang
authors.affiliation: Department of Physics, Zhejiang University, Hangzhou 310027, P.R. China.|Collaborative Innovation Centre of Advanced Microstructures, Nanjing 210093, China.
authors.forename: Guanghan
authors.initials: G
authors.lastname: Cao
authors.affiliation: Condensed Matter Group, Department of Physics, Hangzhou Normal University, Hangzhou 310036, P.R. China.
authors.forename: Chao
authors.initials: C
authors.lastname: Cao