We report the first-principles study on the H-intercalated Cr-based superconductor KCr3As3Hx. Our results show a paramagnetic ground state for KCr3As3H. The electronic structure consists of two quasi-one-dimensional (Q1D) Fermi-surfaces and one 3D Fermi-surface which are mainly contributed by Cr-dz2, dx2−y2 and dxy orbitals. The bare electron susceptibility shows a Γ-centered imaginary peak, indicating possible ferromagnetic spin fluctuations. Upon moderate hole doping, the system undergoes a Lifshitz transition, which may enhance the Q1D feature of the system. The Bader charge analysis and electron localization functions reveal a strong bonding nature of hydrogen in KCr3As3H, which results in a nontrivial electron doping in KCr3As3H.
@article{arxiv.1908.05393,
title = {Lifshitz Transition and Nontrivial H-Doping Effect in Cr-based Superconductor KCr$_3$As$_3$H$_x$},
author = {Si-Qi Wu and Chao Cao and Guang-Han Cao},
journal= {arXiv preprint arXiv:1908.05393},
year = {2019}
}