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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Topological analysis of electron density in half-Heusler ZrXBi (X = Co, Rh) compounds: A density functional theory study accompanied by Bader's quantum theory of atoms in molecules
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Topological analysis of electron density in half-Heusler ZrXBi (X = Co, Rh) compounds: A density functional theory study accompanied by Bader's quantum theory of atoms in molecules

机译：半海螺杆菌（X = CO，RH）化合物中电子密度的拓扑分析：密度函数理论研究伴随着分子中原子的量子概况

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Here, we study the electron charge densities (ECDs) of two half-Heusler compounds, i.e. ZrCoBi and ZrRhBi, from topological point of view using the combination of DFT and quantum theory of atoms in molecules (DFT + QTAIM). We also investigate the structural properties and electronic structures of these compounds including DOSs, band structures and electron charge densities (ECDs) as well as the thermoelectric parameters including Seebeck coefficient and electrical conductivity. Furthermore, the effects of pressure on the properties of these compounds are investigated. The DFT + QTAIM calculations show that the compounds under study have similar numbers and types of critical points, but different bonds properties. The bonds of the Rh-case are more stable than those of the Co-case. Moreover, the ECD values at bonds of Rh-case are more than the Co-case. Imposing pressure affects some properties of the bonds in both cases, but does not change the numbers and types of their critical points. Based on our electronic structure calculations, Co-case has sharper valence DOSs near the Fermi level and larger band gap compared to the Rh-case. We have also observed flatter bands in the Co-case near the Fermi level compared to the Rh-case. In the anticipation of further study, the presented results may provide fundamental information which can pave the way for the study on the thermoelectric efficiencies of these interesting thermoelectric materials. In agreement with the electronic structure, our thermoelectric calculations show higher Seebeck coefficient and lower electrical conductivity for ZrCoBi than ZrRhBi. (C) 2020 Elsevier B.V. All rights reserved.
机译：在这里，我们研究了两个半heusler化合物的电子电荷密度（Ecds），即Zrcobi和Zrrhbi，来自使用分子中的DFT和量子理论的组合（DFT + Qtaim）的组合来看。我们还研究这些化合物的结构性和电子结构，包括隆起，带结构和电子电荷密度（ECD）以及包括塞贝克系数和电导率的热电参数。此外，研究了压力对这些化合物的性质的影响。 DFT + Qtaim计算表明，正在研究的化合物具有相似的数量和类型的关键点，但粘合性不同。 Rh案例的键比案例更稳定。此外，RH键处的ECD值超过了案例。在这两种情况下，施加压力会影响债券的一些性质，但不会改变其关键点的数量和类型。基于我们的电子结构计算，与RH壳相比，共用费用在FERMI水平附近和更大的带隙附近的价值。与RH情况相比，我们还观察到FERMI水平附近的拟壳中的更平坦的带。在进一步研究的期望中，所提出的结果可以提供可以为这些有趣的热电材料的热电效率进行研究的基本信息。在与电子结构一致的情况下，我们的热电学计算显示Zrcobi的塞贝克系数和降低电导率而不是Zrrhbi。 （c）2020 Elsevier B.v.保留所有权利。

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