Validation of a structural candidate for by synchrotron far-infrared spectroscopy
Phys. Rev. B 112, 014102 – Published 8 July, 2025
DOI: https://doi.org/10.1103/q4v6-v7y7
Abstract
Nitrogen, known for its rich polymorphism and kinetic barriers, has served as a valuable testbed for evaluating advanced computational methods. In this study, we investigate the infrared absorptions of , a crystalline molecular configuration that is only accessible via a low-temperature compression, employing synchrotron radiation. Our results reveal that possesses a simple infrared spectrum consisting of only three far-infrared phononic absorptions: a prominent asymmetric peak made up of two unresolved modes, and a weak higher-frequency peak, all of which could be tracked up to 93 GPa. Critically, no absorption associated with an internal vibrational mode of the molecule was detected up to the highest pressures. Density functional theory (DFT) simulations conducted at 40 GPa demonstrate that these observations align with the structural model, reinforcing its compatibility as a candidate complimenting existing Raman and x-ray diffraction results. Finally, our findings, in conjunction with measurements made over 50 years ago, further support that the formerly assigned “anomalous”/-phase is in fact the long-established phase.