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We present a combined theoretical and experimental study of the electronicstructure and equation of state (EOS) of crystalline PdN2. The compound formsabove 58 GPa in the pyrite structure and is metastable down to 11 GPa. We showthat the EOS cannot be accurately described within either the local density orgeneralized gradient approximations. The Heyd-Scuseria-Ernzerhofexchange-correlation functional (HSE06), however, provides very good agreementwith experimental data. We explain the strong pressure dependence of the Ramanintensities in terms of a similar dependence of the calculated band gap, whichcloses just below 11 GPa. At this pressure, the HSE06 functional predicts afirst-order isostructural transition accompanied by a pronounced elasticinstability of the longitudinal-acoustic branches that provides the mechanismfor the experimentally observed decomposition. Using an extensive Wannierfunction analysis, we show that the structural transformation is driven by aphase transition of the electronic structure, which is manifested by adiscontinuous change in the hybridization between Pd-d and N-p electrons aswell as a conversion from single to triple bonded nitrogen dimers. We argue forthe possible existence of a critical point for the isostructural transition, atwhich massive fluctuations in both the electronic as well as the structuraldegrees of freedom are expected.

Pressure-induced phase transition in the electronic structure of palladium nitride