应变驱动的声子拓扑相变阻碍一氧化钛中的热输运
Strain-driven phonon topological phase transition impedes thermal transport in titanium monoxide
AI总结：
本文通过第一性原理计算与对称性分析，揭示一氧化钛在10%单轴拉伸应变下发生声子拓扑相变，破坏声学支简并并增强声子散射，使晶格热导率沿a、c轴分别降低77%和66%，为通过声子拓扑调控固态热输运提供了新思路。
摘要：
晶体材料中的拓扑声子态因其对基础物理现象的重要性而引起了广泛的研究兴趣，然而它们对声子热输运的影响在很大程度上仍未得到探索。在此，我们使用密度泛函理论计算和对称性分析，探索了一氧化钛（TiO）中单轴应变下的拓扑声子相变及其对热输运的调控效应。我们的计算表明，在室温下施加10%的拉伸应变会显著降低TiO的晶格热导率，沿a轴和c轴分别降低77%和66%。研究发现，这种抑制主要源于声学支对称性保护简并的破坏，由于散射选择定则更容易满足，从而显著增强了声子散射相空间。我们的研究为声子能带拓扑在调控热导率方面的重要性提供了证据，并为控制固态热输运提供了一条有前景的途径。
英文摘要：
Topological phonon states in crystalline materials have attracted significant research interests due to their importance for fundamental physical phenomena, yet their implication on phonon thermal transport remains largely unexplored. Here, we use density functional theory calculations and symmetry analyses to explore topological phonon phase transitions under uniaxial strains and their tuning effects on thermal transport in titanium monoxide (TiO). Our calculation shows that application of 10% tension significantly diminishes lattice thermal conductivity of TiO by 77% and 66% along the a and c axes, respectively, at room temperature. This suppression is found to result largely from the breaking of symmetry protected degeneracy of acoustic branches, which induces a substantial enhancement of phonon scattering phase space due to the easier fulfillment of scattering selection rules. Our study provides evidence for the importance of phononic band topology in modulating thermal conductivity and offers a promising route towards controlling solid-state heat transport.
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