
EST综述|The physical significance of imaginary phonon modes in crystals
The lattice vibrations (phonon modes) of crystals underpin a large number of material properties. The harmonic phonon spectrum of a solid is the simplest description of its structural dynamics and can be straightforwardly derived from the Hellman–Feynman forces obtained in a ground-state electronic structure calculation. The presence of imaginary harmonic modes in the spectrum indicates...