期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 11, 期 3, 页码 935-939出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b03856
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资金
- National Natural Science Foundation of China [11534003, 11874175, 11874176]
- Science Challenge Project [TZ2016001]
- Fundamental Research Funds for the Central Universities (Jilin University, JLU)
- Program for JLU Science and Technology Innovative Research Team (JLUSTIRT)
- National Key Research and Development Program of China [2016YFB0201201]
Experimental evidence has revealed superconductivity with a critical temperature, T-c, around 100 K in compressed solid phosphine, but theoretical studies have hitherto found no stable structure in any binary P-H system, leaving the characterization of the new superconductor unsettled. Here we present the findings of an advanced structure search and first-principles calculations unveiling the effect of Li as an electron donor that stabilizes the crystal structure and produces robust phonon-mediated superconductivity in the resulting Li-P-H compounds in wide ranges of stoichiometry and pressure. We showcase a trigonal LiP2H14 phase that reaches T-c, of 169 K at 230 GPa and then decreases with rising pressure, which can be remedied by substituting Li with Be or Na, which considerably enhances T-c. These findings highlight the intricate and effective chemical tuning of stabilizing the crystal structure and enhancing the superconductivity in a distinct class of ternary hydrides, opening new avenues for designing and optimizing new high-T-c, hydride superconductors.
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