论文标题
与热导率相关的嘎嘎声表征：有序的半身半导体
Characterization of rattling in relation to thermal conductivity: ordered half-Heusler semiconductors
论文作者
论文摘要
影响半导体的导热率的因素是一个极大的科学兴趣的话题，尤其是与热电学有关。关键的发展是声子玻璃电子晶体（PGEC）的概念，也是嘎嘎作响的相关思想。我们使用第一原理声子和热导率计算，以探索对化学计量计的嘎嘎声的概念。这些化合物可以被视为填充的锌混合材料，如果填充原子薄弱，则可以将其视为响尾蛇。我们使用两个简单的指标，一个与频率有关，另一个与频率相关，以结合挫败感和非谐度。我们发现两种测量都与导热率相关。这表明两者都可能在筛选低热导率的材料中有用。
The factors that affect the thermal conductivity of semiconductors is a topic of great scientific interest, especially in relation to thermoelectrics. Key developments have been the concept of the phonon-glass-electron-crystal (PGEC) and the related idea of rattling to achieve this. We use first principles phonon and thermal conductivity calculations in order to explore the concept of rattling for stoichiometric ordered half-Heusler compounds. These compounds can be regarded as filled zinc blende materials, and the filling atom could be viewed as a rattler if it is weakly bound. We use two simple metrics, one related to the frequency and the other to bond frustration and anharmonicity. We find that both measures correlate with thermal conductivity. This suggests that both may be useful in screening materials for low thermal conductivity.
