Density-functional study of nonmolecular phases of nitrogen: Metastable phase at low pressure
- 31 July 2003
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 68 (2) , 024110
- https://doi.org/10.1103/physrevb.68.024110
Abstract
In first-principles variable-cell-shape molecular dynamics simulations and structural optimizations of nitrogen at pressures of 0–500 GPa, the phase with lowest enthalpy at high pressures, BP, was found to transform at low pressures into a new, metastable, metallic phase with a chainlike structure. The latter may possibly be related to a metastable nonmolecular phase that was recently observed experimentally at low temperatures and pressures.Keywords
This publication has 16 references indexed in Scilit:
- High-pressure amorphous nitrogenPhysical Review B, 2001
- Semiconducting non-molecular nitrogen up to 240 GPa and its low-pressure stabilityNature, 2001
- Optical Evidence for a Nonmolecular Phase of Nitrogen above 150 GPaPhysical Review Letters, 2000
- Efficient pseudopotentials for plane-wave calculationsPhysical Review B, 1991
- Theoretical study of the molecular-to-nonmolecular transformation of nitrogen at high pressuresPhysical Review B, 1986
- Optical Studies of Nitrogen to 130 GPaPhysical Review Letters, 1985
- Pressure Dissociation of Solid Nitrogen under 1 MbarPhysical Review Letters, 1985
- Phase Transition in Fluid Nitrogen at High Densities and TemperaturesPhysical Review Letters, 1984
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- Ground State of the Electron Gas by a Stochastic MethodPhysical Review Letters, 1980