High-pressure phases of lithia Li2O: First-principles calculations

Ingo Loa, Karel Kunc, Karl Syassen

Research output: Contribution to journalArticlepeer-review


The high-pressure (HP) structural properties of Li2O are examined theoretically using first-principles calculations (density-functional theory). The calculated results for the HP anticotunnite modification are compared to recent experimental studies. Our main focus is on the hexagonal Ni2In-type modification, which is a likely candidate for a HP phase of Li2O at pressures above 100 GPa. The structural aspects of a pressure-induced phase transition from anticotunnite to Ni2In are characterized in detail; the existence of precursor phenomena is pointed out.
Original languageEnglish
Article number094110
Number of pages6
JournalPhysical review B: Condensed matter and materials physics
Issue number9
Publication statusPublished - 10 Mar 2008


  • high pressure
  • density functional calculations

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