Phys. Rev. Lett. 102, 125702 (2009) [4 pages]High-Pressure Phases of NitrogenReceived 8 August 2008; revised 21 December 2008; published 27 March 2009 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. © 2009 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.102.125702
DOI:
10.1103/PhysRevLett.102.125702
PACS:
64.70.kt, 61.66.−f, 62.50.−p, 71.15.Nc
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