Strong phonon anomalies and Fermi surface nesting of simple cubic Polonium

The unknown lattice dynamics of simple cubic Polonium is calculated using first-principles density-functional perturbation theory with pseudopotentials and a plane-wave basis set. We notice several phonon anomalies, in particular along major symmetry directions namely M–RM–R, R–ΓR–Γ, Γ–MΓ–M, M–XM–X, and X–ΓX–Γ. The analysis of the Fermi surface strongly suggests that the observed phonon anomalies are Kohn anomalies arising from strong Fermi surface nesting.