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The resolution of questions about the existence of condensed plutonium monoxide (PuO) has long been hindered by lack of thermochemical data. Here we perform first-principles calculation to investigate the reaction Pu 2 O 3  + Pu → 3 PuO and find that PuO is thermodynamically unstable under ambient pressure. We also find that pressure could stabilize PuO by strengthening the hybridization between Pu-5 f /6 d  and O-2 p  states. Moreover, the dynamical stability of NaCl-type PuO is verified by the phonon calculation. Optical properties such as reflectivity are also predicted for the detection of metallic PuO.

Stability and optical properties of plutonium monoxide from first-principle calculation