Abstract

We study the thermoelectric and galvanomagnetic properties of cobalt monosilicide (CoSi) and its solid solutions with FeSi and NiSi. Recent CoSi band structure calculations, confirmed by ARPES measurements, revealed several differences of the electronic structure from the previous standard two-band model for semi-metallic compounds. The discovered features of the CoSi band structure require modifications of previously used models for description of material transport properties. We investigate the temperature dependences of the Seebeck coefficient, electrical resistivity, and Hall coefficient in the temperature range from 100 to 800 K for CoSi and for its solid solutions with FeSi and NiSi. The ab initio calculation of the band structure and transport coefficient were carried out using the Quantum Espresso software package. The results of the study showed that the main features of the thermoelectric and galvanomagnetic properties of CoSi and its solid solutions with FeSi and NiSi at high temperatures can be adequately described using the ab initio calculated band structure, taking into account the energy dependence of the relaxation time.

中文翻译：

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CoSi 的传输特性和 Co1 – xMxSi (M = Fe, Ni) 的固溶体

摘要

我们研究了单硅化钴 (CoSi) 及其与 FeSi 和 NiSi 的固溶体的热电和电流磁特性。最近通过 ARPES 测量证实的 CoSi 能带结构计算揭示了电子结构与之前半金属化合物标准双能带模型的一些差异。CoSi 能带结构的发现特征需要修改先前用于描述材料传输特性的模型。我们研究了 CoSi 及其与 FeSi 和 NiSi 的固溶体在 100 到 800 K 温度范围内的塞贝克系数、电阻率和霍尔系数的温度依赖性。使用Quantum Espresso软件包进行能带结构和传输系数的从头算计算。