Prediction of New Phases of Nitrogen at High Pressure from First-Principles Simulations

Abstract

A rich variety of competing phases is predicted for nitrogen at accessible pressures, including a new metallic chainlike phase very close in energy to the previously predicted cubic gauche phase, and other phases at slightly higher energies, e.g., one with N2 and N6 units. Large energy barriers between structures can account for recent observations of metastability, and we identify a low barrier transition path from the known epsilon phase to the chainlike metallic phase. In analogy to MgB2, the metal is anisotropic with multiple Fermi surfaces formed from pi and sigma states.