热导率
非谐性
各向异性
材料科学
纤锌矿晶体结构
声子
热电材料
Grüneisen参数
各向同性
德拜模型
凝聚态物理
热电效应
格子(音乐)
热的
热力学
物理
量子力学
锌
冶金
声学
作者
Tiantian Jia,Gang Chen,Yongsheng Zhang
出处
期刊:Physical review
[American Physical Society]
日期:2017-04-24
卷期号:95 (15)
被引量:113
标识
DOI:10.1103/physrevb.95.155206
摘要
Lattice thermal conductivity is one of the most important thermoelectric parameters in determining the energy conversion efficiency of thermoelectric materials. However, the lattice thermal conductivity evaluation requires time-consuming first-principles (quasi)phonon calculations, which limits seeking high-performance thermoelectric materials through high-throughput computations. Here, we establish a methodology to determine the Debye temperature $\mathrm{\ensuremath{\Theta}}$, Gr\"uneisen parameter $\ensuremath{\gamma}$, and lattice thermal conductivity $\ensuremath{\kappa}$ using computationally feasible elastic properties (the bulk and shear moduli). For 39 compounds with three different prototypes (the cubic isotropic rocksalt and zinc blende, and the noncubic anisotropic wurtzite), the theoretically calculated $\mathrm{\ensuremath{\Theta}},\ensuremath{\gamma}$, and $\ensuremath{\kappa}$ are in reasonable agreement with those determined using (quasi)harmonic phonon calculations or experimental measurements. Our results show that the methodology is an efficient tool to predict the anharmonicity and the lattice thermal conductivity.
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