High-temperature superconducting phase of HBr under pressure predicted by first-principles calculations
Qinyan Gu, Pengchao Lu, Kang Xia, Jian Sun, Dingyu Xing
DOI 10.1103/PhysRevB.96.064517 · Physical Review B
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Abstract
The high pressure phases of HBr are explored with an ab initio crystal structure search. By taking into account the contribution of zero-point energy (ZPE), we find that the P4/nmm phase of HBr is thermodynamically stable in the pressure range from 150 to 200 GPa. The superconducting critical temperature (Tc) of P4/nmm HBr is evaluated to be around 73 K at 170 GPa, which is the highest record so far among binary halogen hydrides. Its Tc can be further raised to around 95K under 170 GPa if half of the bromine atoms in the P4/nmm HBr are substituted by the lighter chlorine atoms. Our study shows that, in addition to lower mass, higher coordination number, shorter bonds, and more highly symmetric environment for the hydrogen atoms are important factors to enhance the superconductivity in hydrides.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| HBr Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 73 | 170 GPa | unknown |
| HCl0.5Br0.5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 95 | 170 GPa | unknown |
| HI Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 47 | 150 GPa | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | Pressure not reported | unknown |
| SiH4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 17 | 96 GPa | unknown |
| SiH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 139 | 275 GPa | unknown |
| CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 220 | 150 GPa | unknown |
| H3S0.925P0.075 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 280 | 250 GPa | unknown |
| PH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 100 | 200 GPa | unknown |
| H2Br Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 12.1 | 240 GPa | unknown |
| H4I Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 17.5 | 100 GPa | unknown |
| HCl Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 20 | 250 GPa | unknown |
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