Novel High Pressure Structures and Superconductivity of CaLi2
Yu Xie, Artem R. Oganov, Yanming Ma
DOI 10.1103/PhysRevLett.104.177005 · Physical Review Letters
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Abstract
Using evolutionary methodology for crystal structure prediction, we explore high-pressure phases of CaLi2, a compound made of two elements that show anomalies upon compression. In addition to the known low-pressure Laves phases, we find two novel structures with space groups C2/c and P21/c, stable at pressure ranges of 35–54 GPa and 54–105 GPa, respectively. It is found that decomposition into pure elements is energetically favorable at pressures of 20–35 GPa and above 105 GPa. Such decomposition-recombination-decomposition oscillating behavior with pressure is predicted for the first time in a binary compound. The C2/c and P21/c phases are predicted to be superconductors, and the calculated Tc of ∼15 K at 45 GPa is in good agreement with experiment.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| CaLi2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 15 | 45 GPa | unknown |
| CaLi2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 13 | 40 GPa | unknown |
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