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Justification of crystal stability and origin of transport properties in ternary half-Heusler ScPtBi

机译：在三元半海斯勒SCPTBI中晶体稳定性和运输性质起源的理由

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In this study, the mechanical stability, machinability, flexibility, ductility, hardness and crystal stability have been analysed for the justification of suitability of ScPtBi for practical applications and device fabrication. We observed that ScPtBi satisfies the Born stability criterion nicely as well as possessing a negative value of formation enthalpy which suggests that ScPtBi is a mechanically stable compound and can be synthesized by chemical synthesis techniques. We have investigated the nature of the bonding in ScPtBi via Mulliken bond population analysis and charge density mapping which suggest that both ionic and covalent bonding exist in the ScPtBi with bonding and anti-bonding features. We have correlated band structure (BS), density of states (DOS), Fermi surface (FS) and charge density mapping to explain the origin of transport properties in ScPtBi by exploring the electronic behavior in detail with the help of first principles calculation. We have observed an octahedral hole like sheet due to a heavy hole pocket at the Γ point whose flat surfaces enhance transport properties in the direction parallel to the edges. The electron and hole like multi sheets achieved in the same topology are favorable for skipping of carriers and Fermi surface nesting. We have also calculated the electronic specific heat coefficient successfully using the density of states at the Fermi level.
机译：在该研究中，已经分析了用于实际应用和装置制造的SCPTBI适用性的理由，分析了机械稳定性，可加工性，柔韧性，延展性，硬度和晶体稳定性。我们观察到SCPTBI很好地满足了出生的稳定性标准，以及具有形成焓的负值，表明SCPTBI是机械稳定的化合物，可以通过化学合成技术合成。我们已经通过Mulliken键群体分析和电荷密度测绘研究了SCPTBI中键合的性质，这表明在SCPTBI中存在粘合和抗粘合特征的离子和共价键。我们具有相关的带结构（BS），状态的密度（DOS），费米表面（FS）和电荷密度映射，以通过在第一个原理计算的帮助下详细探索电子行为来解释SCPTBI中的传输特性起源。我们已经观察到由于γ点处的重孔袋而像八面体孔一样，其平坦表面在平行于边缘的方向上增强运输特性。像在相同拓扑中实现的多薄片的电子和孔是有利于跳过载体和费米表面嵌套的。我们还在费米水平上使用状态的密度成功地计算了电子特定的热量系数。

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