High-pressure study of the aurophilic topological Dirac material AuI

We endeavour to explore the high-pressure study in the aurophilic AuI within the state-of-the-art of first principles. The impediment of expressing precise ground-state features of aurophilic compounds that had afflicted prior theoretical research has been resolved by incorporating van der Waals corrections (vdw). Mechanical and dynamical stability are ensured at ambient using the computed elastic constants and phonon dispersion curves. The dynamical instability is triggered by the application of pressure in AuI, as evidenced by the softening of an acoustic mode (Eu) at ∼7 GPa. Non-adherence of estimated elastic constants to the Born stability criterion at this pressure illustrates the syst…