The recurrence of dense face-centered cubic cesium

Li Min Guan, Li Zhu, Sheng Yi Xie

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2 Scopus citations


At ambient conditions, alkali metal cesium (Cs) owns a body-centered cubic phase, and this phase will transform to a face-centered cubic (fcc) phase at a pressure of 2.3 GPa. Under stronger compression, Cs will transform to oC84, tI4, oC16, and double hexagonal close-packed (dhcp) phases in sequence. Here, using first-principles structure searching prediction and total-energy calculation, we report that the Cs will re-transform to the fcc phase as the post-dhcp phase above 180 GPa. The transition state calculations suggest that the phase transition takes place by overcoming an energy barrier (144 meV/atom at 200 GPa) and finishes within a volume collapse of 0.3%. The electronic states at Fermi level are derived mainly from d electrons and there is a large overlap between inner core electrons, making the high-pressure fcc Cs distinguished from the first one at low pressure. The same phase transition also occurs in potassium and rubidium but with higher pressures.

Original languageEnglish (US)
Article number035404
JournalJournal of Physics Condensed Matter
Issue number3
StatePublished - Oct 19 2020
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics


  • alkali metal
  • high-pressure
  • structural phase transition


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