期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 153, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2021.110024
关键词
Half-heusler compounds; DFT; Spin-orbital coupling; Topological phase transition; Topological semi-metals
A comparative study of XPtBi half-Heusler compounds was conducted using first-principles calculations, revealing the significant effect of spin-orbital coupling on the electronic properties and improved thermoelectric properties with the inclusion of SOC.
Heusler compounds constitute a versatile class of materials, as evidenced by their numerous technological applications. Herein, we report a comparative study of the electronic, mechanical, vibrational, and thermoelectric properties of half-Heusler compounds XPtBi (X = Sc and Y) based on first-principles calculations, with and without spin-orbital coupling (SOC). The plane-wave pseudo-potential approach within density functional theory (DFT) and the Boltzmann transport equations have been used to compute these properties. SOC has a considerable effect on the electronic band structures of XPtBi (X = Sc and Y), leading to band inversion without breaking any symmetry. This band inversion results in the emergence of a topological phase in ScPtBi and YPtBi. Phonon dispersion curves and phonon densities of state have been calculated for these compounds, with and without SOC, for comparison. The calculations also reveal that, with the inclusion of SOC, these materials have improved thermoelectric properties, with figures of merit (ZT) of 0.41 for ScPtBi and 0.35 for YPtBi at 1200 K. Hence, these are promising thermoelectric materials for use at higher temperatures.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据