Phonon softening near topological phase transitions
Shengying Yue, Bowen Deng, Yanming Liu, Yujie Quan, Runqing Yang, Bolin Liao
Abstract
Topological phase transitions occur when the electronic bands change their topological properties, typically featuring the closing of the band gap. While the influence of topological phase transitions on electronic and optical properties has been extensively studied, its implication on phononic properties and thermal transport remains unexplored. In this paper, we use first-principles simulations to show that certain phonon modes are significantly softened near topological phase transitions, leading to increased phonon-phonon scattering and reduced lattice thermal conductivity. We demonstrate this effect using two model systems: pressure induced topological phase transition in ${\mathrm{ZrTe}}_{5}$ and chemical composition induced topological phase transition in ${\mathrm{Hg}}_{1\ensuremath{-}\mathrm{x}}{\mathrm{Cd}}_{\mathrm{x}}\mathrm{Te}$. We attribute the phonon softening to emergent Kohn anomalies associated with the closing of the band gap. Our paper reveals the strong connection between electronic band structures and lattice instabilities, and opens up a potential direction towards controlling heat conduction in solids.