Evolution of Phonon Transport Across Structural Phase Transitions in MgAgSb
Luman Shang, Yu Wu, Yufan Liu, Shuming Zeng, Gang Tang, Chenhan Liu
Abstract
MgAgSb, a promising thermoelectric material, undergoes reversible phase transitions that drastically alter its thermal transport behavior. Using first-principles calculations, we systematically investigate the lattice thermal conductivity ($κ_L$) of its three phases: $α$, $β$, and $γ$, revealing a progressive increase following $α< β< γ$. This trend originates from distinct scattering mechanisms. Four-phonon scattering substantially suppresses the particle-like conductivity ($κ_p$) in the $β$ and $γ$ phases, while electron-phonon scattering provides a minor additional reduction. In contrast, the wave-like conductivity ($κ_c$) from coherent phonon tunneling is highest in the complex $α$ phase, contributing up to 44\% of $κ_L$. Notably, the temperature dependence of $κ_L$ differs fundamentally between phases: in $β$, the weak $κ_p$ variation arises from a decreasing Grüneisen parameter with temperature; in $α$, the strong rise in $κ_c$ with temperature counteracts the decay of $κ_p$. Our findings establish a comprehensive picture of thermal transport in MgAgSb, highlighting the phase-dependent interplay between particle-like and wave-like phonon contributions.