Particlelike versus wavelike phonon thermal transport across phase transition in
Phys. Rev. B 113, 224308 – Published 15 June, 2026
DOI: https://doi.org/10.1103/73xy-k7cy
Abstract
Antiferroelectrics (AFEs) are promising thermal-switching materials due to their large primitive-cell change. Using first-principles calculations combined with the temperature-dependent effective potential method and the Wigner transport equation, in this work, we systematically study lattice thermal conductivity () switching in across its ferroelectric (FE, ), AFE (), and paraelectric (PE, ) phases. Results reveal sharp discontinuities in at phase transitions, with a maximum switching ratio of 2.8 during the AFE–PE transition, governed primarily by particlelike conductivity () via abrupt phonon lifetime changes. Interestingly, in the phase, wavelike conductivity () contributes up to 60% of , far exceeding its share (<25%) in other phases. The underlying mechanism is the strong coherent coupling among high-frequency near-degenerate phonon pairs. Meanwhile, the low symmetry of the phase suppresses phonon lifetimes, reducing . These findings highlight the roles of in phase-transition engineering of and in strongly anharmonic systems, offering theoretical guidance for designing high-performance thermal switches via phase engineering.