Superconducting hydrogen tubes in hafnium hydrides at high pressure
Kun Gao, Wenwen Cui, Ju Chen, Qinfang Wang, Jian Hao, Jingming Shi, Cailong Liu, Silvana Botti, Miguel A. L. Marques, Yinwei Li
DOI 10.1103/PhysRevB.104.214511 · Physical Review B
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Abstract
Compressing hydrogen-rich hydrides is an effective method to search for exotic properties such as high-Tc superconductivity. Here we show that high pressure and high temperature stabilize unique hydrogen tubes in hafnium hydrides. A combination of structural searches and first-principle calculations predict a metastable stochiometric HfH9 at 200 GPa. HfH9 is composed of H tubes intercalated within Hf-H framework, where two-thirds of the hydrogen atoms are arranged in a tubelike H12 structure located inside channels formed by the remainder HfH3. Each H12 tube gains 0.876 electrons from the HfH3 framework, indicating the ionic character of HfH9. Calculations show that HfH9 is a potential superconductor with an estimated Tc of 110 K at 200 GPa, with the electron-phonon coupling arising mainly from the H12 tube and its interaction with the HfH3 framework. The current results suggest the existence of diverse hydrogen chemistries at high pressure that could be unravelled by future experimental studies.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| HfH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 110 | 200 GPa | unknown |
| HfH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 130 | 250 GPa | unknown |
| CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 235 | 150 GPa | unknown |
| YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 260 | 120 GPa | unknown |
| YH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 276 | 150 GPa | unknown |
| CeH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 117 | 200 GPa | unknown |
| YH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 303 | 400 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 274 | 250 GPa | unknown |
| AcH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 251 | 200 GPa | unknown |
| AcH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 173 | 150 GPa | unknown |
| AcH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 241 | 150 GPa | unknown |
| Li2MgH16 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 470 | 250 GPa | unknown |
| SrH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 156 | 250 GPa | unknown |
| SnH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 93 | 250 GPa | unknown |
| ScH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 163 | 300 GPa | unknown |
| ScH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 120 | 250 GPa | unknown |
| HfH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 234 | 250 GPa | unknown |
| HfH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 132 | 600 GPa | unknown |
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