Abstract
The search for high-Tc superconductors under high pressure has been a hot research topic. In this work, the structures under high pressure of ternary hydrogen-rich compounds KYHn (n = 3-8, 10, 12 and 14) were searched by genetic algorithm method combined with the density function theory (DFT) method. The results showed that KYH8 and KYH14 demonstrate good stability and possess superconductivity. The KYH8-C2/m structure has buckled “H3” units and heavy atom with layered arrangement. For the KYH14-Cmmm structure, the rich H atoms form a cage-like structure with the K atom at the center. The electron-phonon coupling (EPC) calculations indicated that the Tc's of KYH8-C2m are 111.3, 122.0 and 163.7 K at 200, 250 and 300 GPa, respectively. The KYH14-Cmmm was predicted to have a Tc of 167.1 K at 300 GPa, and the strong EPC might be resulted mainly from the high-frequency vibrations of the H atoms.
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