Strong phonon anomalies and Fermi surface nesting of simple cubic Polonium

Abstract

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 – R , R – Γ , Γ – M , M – X , and X – Γ . The analysis of the Fermi surface strongly suggests that the observed phonon anomalies are Kohn anomalies arising from strong Fermi surface nesting.