In this paper, we present the results of a detailed computational study of the structural, electronic, optical, magnetic and thermoelectric properties of the CsNiO\(_{\mathrm {2}}\) and CsCuO\(_{\mathrm {2}}\) Heusler alloys, by using the full potential-linearised augmented plane wave (FP-LAPW) method. The calculated structural parameters of the title compounds are in excellent agreement with the available theoretical data. The equilibrium ground-state properties were calculated and it was showed that the studied compounds are energetically stable in the AlCu\(_{\mathrm {2}}\)Mn phase within the ferromagnetic state. In order to evaluate the stability of our compounds, the cohesion energies and formation energies have been evaluated. The optoelectronic and magnetic properties revealed that these compounds exhibit half-metallic ferromagnetic behaviour with large semiconductor and half-metallic gaps. This behaviour is confirmed by the integer values of total magnetic moments, but these compounds do not satisfy the Slater–Pauling rule. Furthermore, the thermoelectric parameters are computed in a large temperature range of 300–800 K to explore the potential of these compounds for high-performance technological applications.

在本文中，我们介绍了CsNiO \（_ {\ mathrm {2}} \）和CsCuO \（_ {\ mathrm {2 }} \） Heusler合金，通过使用完整的电位线性化增强平面波（FP-LAPW）方法。标题化合物的计算结构参数与现有理论数据高度吻合。计算了平衡基态性质，结果表明所研究的化合物在AlCu \（_ {\ mathrm {2}} \）中在能量上稳定。Mn相处于铁磁状态。为了评估我们化合物的稳定性，已经评估了内聚能和形成能。光电和磁性能表明，这些化合物表现出具有大的半导体和半金属间隙的半金属铁磁行为。总磁矩的整数值证实了这种行为，但是这些化合物不满足Slater-Pauling规则。此外，可在300–800 K的较大温度范围内计算热电参数，以探索这些化合物在高性能技术应用中的潜力。