High pressure structural changes in aluminium triiodide: A first principles study.

Abstract

First principles calculations identified a phase transition in aluminium triiodide (AlI3) and predicted its physical and spectroscopic properties under high pressure conditions. A high pressure monoclinic phase is predicted to exist above 1.3 GPa accompanied with a coordination change of aluminium resulting from a transformation from the ambient pressure 4-coordinated primitive monoclinic phase with space group P21/c to the monoclinic 6-coordinated structure with space group C2/m. Density functional phonon calculations predicted its dynamical and mechanical stability. Infrared effective charge intensities and Raman scattering tensors were obtained to characterize its spectroscopic properties. First-principles metadynamics simulations were employed to reconstruct this phase transition and provide the mechanism details for energetically favourable path from the ambient pressure P21/c structure to the predicted C2/m structure.