High-pressure phases of nitrogen

Phys Rev Lett. 2009 Mar 27;102(12):125702. doi: 10.1103/PhysRevLett.102.125702. Epub 2009 Mar 27.


Density-functional-theory calculations and a structure-searching method are used to identify candidate high-pressure phases of nitrogen. We find six structures which are calculated to be more stable than previously studied structures at some pressures. Our four new molecular structures give insight into the most efficient packings of nitrogen molecules at high pressures, and we predict two new nonmolecular structures to be stable at very high pressures.