Quantum molecular dynamics simulations for the nonmetal-metal transition in fluid nitrogen oxide

First-principle molecular-dynamics simulations based on density-functional theory have been used to study the thermophysical properties of fluid nitrogen oxide under extreme conditions. We have presented wide range equation of states, from which the principal Hugoniot were derived up to 200 GPa, and the results are well accordant with the experimental and theoretical data. The optical conductivity is calculated via the Kubo-Greenwood formula, from which the dc conductivity is obtained. The nonmetal-metal transition is observed at about 40 GPa, and is attributed to the dissociation of nitrogen oxide molecules. Additionally, the density of states and the distribution of the electronic charge are also investigated to study the complex behavior of fluid nitrogen oxide.