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.
|Number of pages||6|
|Journal||Physical review B: Condensed matter and materials physics|
|Publication status||Published - 10 Mar 2008|
- high pressure
- density functional calculations