Abstract
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 language | English |
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Article number | 094110 |
Number of pages | 6 |
Journal | Physical review B |
Volume | 77 |
Issue number | 9 |
DOIs | |
Publication status | Published - 10 Mar 2008 |
Keywords / Materials (for Non-textual outputs)
- high pressure
- density functional calculations