Research Highlights• Electronic, magnetic, elastic and thermoelectric properties of RbCrC alloy are investigated. • Material is half-metallic, ductile and anisotropic in nature. • The total magnetic moment (3[Formula: see text][Formula: see text]B) obeys the Slater–Pauling rule. • The HM RbCrC compound is identified as potential candidate for spintronic applications. • ZT calculated values of 0.89 and 0.94 make RbCrC a promising thermoelectric material candidate for use in future devices.The aim of this work is to investigate the half-metallicity behavior, elastic, thermodynamic and thermoelectric (TE) properties of the Heusler compound RbCrC using the generalized gradient approximation (GGA-PBE96) and the modified Becke–Johnson (mBJ) approach. The electronic band structures and density of states reveal that RbCrC is a half-metallic ferromagnet (HMF). The calculated total magnetic moment of 3[Formula: see text][Formula: see text]B follows the Slater–Pauling rule ([Formula: see text]). The half-metallicity character can be maintained in the 5.4–7.4 Å lattice constants range and the 0.8–1.2 [Formula: see text]/[Formula: see text] ratio range. Existence of half-metallic ferromagnetism in RbCrC makes it a promising material for practical applications in the spintronic field. Also, the RbCrC exhibits a ductile and anisotropic behavior. The quasi-harmonic Debye model (QHDM) is used to calculate the thermodynamic properties. The BoltzTraP code which is based on semi-classical Boltzmann theory (SCBT) is applied for calculating TE properties. According to the obtained figure of merit values (ZT between 0.89 and 0.94 from 50 K to 800 K), the RbCrC alloy remains a good candidate for thermoelectric applications.

中文翻译：

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新型 Heusler 合金 RbCrC 的热电和半金属行为：从头算 DFT 研究

研究亮点• 研究了RbCrC 合金的电子、磁性、弹性和热电性能。• 材料本质上是半金属、延展性和各向异性的。• 总磁矩（3[公式：见正文][公式：见正文]B）遵循 Slater-Pauling 规则。• HM RbCrC 化合物被确定为自旋电子应用的潜在候选者。• ZT 计算值分别为 0.89 和 0.94，使 RbCrC 成为未来器件中很有前途的热电材料候选者。这项工作的目的是研究 Heusler 化合物 RbCrC 的半金属行为、弹性、热力学和热电 (TE) 特性，使用广义梯度近似 (GGA-PBE96) 和改进的 Becke-Johnson (mBJ) 方法。电子能带结构和态密度表明 RbCrC 是半金属铁磁体 (HMF)。3[公式：见正文][公式：见正文]B的计算总磁矩遵循斯莱特-鲍林法则（[公式：见正文]）。半金属性字符可以保持在 5.4–7.4 Å 的晶格常数范围和 0.8–1.2 [公式：见正文]/[公式：见正文]的比率范围内。RbCrC中半金属铁磁性的存在使其成为自旋电子领域实际应用的有前途的材料。此外，RbCrC 表现出延展性和各向异性行为。准谐波德拜模型 (QHDM) 用于计算热力学性质。基于半经典玻尔兹曼理论 (SCBT) 的 BoltzTraP 代码用于计算 TE 特性。