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- W2945577360 abstract "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." @default.
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- W2945577360 date "2019-05-22" @default.
- W2945577360 modified "2023-10-17" @default.
- W2945577360 title "Decomposition and Recombination of Binary Interalkali Na<sub>2</sub>K at High Pressures" @default.
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- W2945577360 doi "https://doi.org/10.1021/acs.jpclett.9b00882" @default.
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