期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 11, 页码 3006-3012出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b00882
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资金
- National Natural Science Foundation of China [11704151, 21601062]
- Program for the Development of Science and Technology of Jilin Province [20190103043JH, 20190103100JH, 20190103039JH]
- Scientific and Technological Research Project of the 13th Five-Year Plan of Jilin Provincial Education Department [JJKH20180772KJ, JJKH20190994KJ]
Under compression, 'simple' alkali metals and their alloys exhibit complex structural and electronic properties, leading to fundamental interest in their high-pressure behaviors. Here, the swarm-intelligence structure-searching method was employed to identify the high-pressure phases of binary interalkali Na2K, which has long been known to possess a MgZn2-Laves phase at ambient pressure, but the high-pressure behavior remains elusive. We uncovered four new structures over a pressure range of 10-500 GPa, although the compound was found to become unstable upon decomposition into Na and K from 37 to 273 GPa. In phases before decomposition, the electrons were gradually delocalized with an increase in pressure and there was charge transfer from K to Na, whereas in phases after recombination, the electrons were gradually localized into the interstitials of the crystals, showing the unexpected opposite trend of charge transfer from Na to K, remarkably, where K was found to exhibit an oxidation state beyond the -1 valence state. The results can improve our understanding of the interaction and evolution of s electrons under compression.
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