Lifshitz transition and nontrivial H-doping effect in the Cr-based superconductor KCr3As3Hx
Si-Qi Wu, Chao Cao, Guang-Han Cao
DOI 10.1103/PhysRevB.100.155108 · Physical Review B
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Abstract
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 three-dimensional 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.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| KCr3As3Hx Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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