Lifshitz Transition and Nontrivial H-Doping Effect in Cr-based Superconductor KCr${}_3$As${}_3$H${}_x$

Abstract

We report the first-principles study on the H-intercalated Cr-based superconductor KCr${}_3$As${}_3$H${}_x$. Our results show a paramagnetic ground state for KCr${}_3$As${}_3$H. The electronic structure consists of two quasi-one-dimensional (Q1D) Fermi-surfaces and one 3D Fermi-surface which are mainly contributed by Cr-d${}_{z^2}$, d${}_{x^2-y^2}$ and d${}_{xy}$ orbitals. The bare electron susceptibility shows a $\Gamma$-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 KCr${}_3$As${}_3$H, which results in a nontrivial electron doping in KCr${}_3$As${}_3$H.

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Cited by in corpus (12)

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• Tuning from Frustrated Magnetism to Superconductivity in Quasi-One-Dimensional KCr${}_3$As${}_3$ Through Hydrogen Doping
• Suppression of fluctuations in a two-band superconductor with a quasi-1D band
• K2Mo3As3 is a Multi-Gap Electron-Phonon Superconductor
• Intra-chain collinear magnetism and inter-chain magnetic phases in Cr3As3-K-based materials
• Gapless spin-excitations in the superconducting state of a quasi-one-dimensional spin-triplet superconductor
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