8 papers
Coupling of phase transition, anharmonicity, and thermal transport in CaSnF
Daxue Hao, Hao Huang, Geng Li +2
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate…
Evolution of Phonon Transport Across Structural Phase Transitions in MgAgSb
Luman Shang, Yu Wu, Yufan Liu +3
MgAgSb, a promising thermoelectric material, undergoes reversible phase transitions that drastically alter its thermal transport behavior. Using first-principles calculations, we s…
Rotational Soft Modes and Octahedral Distortion as Design Principles for Ultralow Thermal Conductivity in Halide Materials
Yu Wu, Luman Shang, Yufan Liu +4
We establish that ultralow lattice thermal conductivity in halide perovskites and related octahedral framework materials arises from two distinct and complementary mechanisms: (i)…
Cooperative Suppression Strategy for Dual Thermal Transport Channels in Crystalline Materials
Yu Wu, Ying Chen, Shuming Zeng +4
We propose a novel design principle for achieving ultralow thermal conductivity in crystalline materials via a "heavy-light and soft-stiff" structural motif. By combining heavy and…
Decoupling Coherent and Particle-like Phonon Transport through Bonding Hierarchy in Soft Superionic Crystals
Wenjie Xiong, Hao Huang, Yu Wu +4
Within the framework of the unified theory thermal transport model, the competing contributions of coherent and incoherent terms create a trade-off relationship, posing substantial…
Decoupled anisotropic Charge-Phonon Transport Enables Exceptional n-Type Thermoelectric Performance in CuBiSCl
Yu Wu, Ying Chen, Shuming Zeng +2
First-principles calculations demonstrate an exceptional decoupling of charge and thermal transport along the \textit{a}-axis in CuBiSCl. The material achieves superior electro…