Assessing the possible superconductivity in the doped perovskite hydride KMgH3: Effects of lattice anharmonicity and spin fluctuations
Shaocong Lu, Ryosuke Akashi, Mitsuaki Kawamura, Shinji Tsuneyuki
DOI 10.1103/PhysRevB.111.134516 · Physical Review B
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Abstract
The superconducting properties of uniformly hole-doped perovskite hydride KMgH3 with varying doping concentration and lattice parameter corresponding to different pressures were investigated from first principles. The superconducting transition temperature (Tc) was predicted from the density functional theory for superconductors (SCDFT), where the effects of lattice anharmonicity and spin-fluctuation were considered and examined. Although lattice anharmonicity tends to suppress superconductivity around the edge of dynamical stability, where the phase is stabilized due to anharmonic effects, Tc is enhanced. In the hole-doped KMgH3, substantial spin-fluctuation (SF) effects were discovered, which counter the phonon-mediated pairing and decrease Tc. Such anomalously strong SF is evaluated for similar hydrides, where the hydrogen 1s bands are isolated at the Fermi level, and its correlation with the electronics density of states was explored.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| KMgH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 200 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 260 | 200 GPa | unknown |
| YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 224 | 166 GPa | unknown |
| Al4H Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 54 | Pressure unresolved | unknown |
| KCdH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 23.4 | Pressure unresolved | unknown |
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