半经典物理学
非谐性
声子
热导率
物理
玻尔兹曼方程
格子(音乐)
凝聚态物理
无定形固体
材料科学
热力学
结晶学
量子力学
化学
量子
声学
作者
Minghui Wu,Enamullah Enamullah,Li Huang
出处
期刊:Physical review
日期:2019-08-27
卷期号:100 (7)
被引量:20
标识
DOI:10.1103/physrevb.100.075207
摘要
It is generally believed that the lattice thermal conductivity in crystalline solids is mainly carried by phonons, whereas diffusons are regarded as the most important vibrational entity in amorphous solids. Contrary to this belief, here we show that the behavior of lattice thermal conductivity (LTC) of simple crystalline $\mathrm{Tl}X\mathrm{T}{\mathrm{e}}_{2}(X=\mathrm{Ga},\mathrm{In})$ compounds cannot be characterized either by phonons or diffusons alone. The calculated LTC based on first-principles density functional theory and the semiclassical Boltzmann transport equation (BTE) is only half of the experimental value. We show that the relatively weak bonding between Tl atoms and rigid $X\mathrm{T}{\mathrm{e}}_{2}$ chains gives rise to strong vibrational anharmonicity, which suppresses the mean free path of a large portion of phonon modes to even below the Ioffe-Regel limit and thus invalidates the precondition of the semiclassical BTE. We further show that the ultralow LTC of $\mathrm{Tl}X\mathrm{T}{\mathrm{e}}_{2}(X=\mathrm{Ga},\mathrm{In})$ can be rationalized by using the two-channel transport model. This finding would enhance the understanding of the underlying heat transport behavior in such materials.
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