The ab initio calculations based on the density functional theory (DFT) using the self-consistent full potential linearized augmented plane wave (FPLAPW) method were performed to explore the electronic structures, magnetic and thermoelectric properties of quaternary alloys RbCaCZ (Z = P, As, Sb) with quaternary Heusler structure. Results showed that FM-Y3 is the most favorable atomic arrangement. All the compounds are found to be half-metallic ferromagnetic materials with an integer magnetic moment of 2.00 μ_B, which predominantly derives from the strong spin polarization of p channels of C hybridized with Z elements. The predicted minority (half-metallic) band gaps were found to be 1.86 (0.87), 1.72 (0.78), and 1.78 (0.71) eV for Z = P, As, and Sb, respectively. Thermoelectric properties of the RbCaCZ (Z = P, As, Sb) materials are additionally computed over an extensive variety of temperature and it is discovered that all compounds demonstrates higher figure of merit. The half-metallic structures of these compounds with large band gaps and adequate Seebeck coefficients mean that they are suitable for use in spintronic and thermoelectric device applications.

中文翻译：

---

从第一原理计算研究新的d0四元Heusler化合物RbCaCZ（Z = P，As，Sb）的结构，磁电子和热电性质

在从头进行基于使用自洽的全部潜力密度泛函理论（DFT）计算线性缀加平面波（FPLAPW）方法来探索的电子结构，磁性和四元合金RbCaCZ的热电性能（Z =磷，砷，Sb）具有四元Heusler结构。结果表明，FM-Y3是最有利的原子排列。发现所有的化合物以与2.00的整数磁矩半金属铁磁性材料μ_乙，这主要来自的强自旋极化导出pC的通道与Z元素杂交。对于Z = P，As和Sb，预测的少数（半金属）带隙分别为1.86（0.87），1.72（0.78）和1.78（0.71）eV。RbCaCZ（Z = P，As，Sb）材料的热电性能还可以在很宽的温度范围内进行计算，并且发现所有化合物都具有较高的品质因数。这些化合物的半金属结构具有较大的带隙和足够的塞贝克系数，这意味着它们适用于自旋电子和热电器件应用。