The full-potential linearized augmented plane waves (FP-LAPW) method, within the density functional theory (DFT), has been used to investigate the structural and elastic properties of KRbAs, KNaAs and NaRbAs. The obtained results, utilizing the generalized gradient approximation (GGA), revealed that all compounds prefer their type-I structure ferromagnetic (FM) phase. However, only two among them, KRbAs and KNaAs, exhibit a mechanical stability thus the electronic and magnetic properties have been calculated for both compounds. In the electronic properties, we found that both compounds show a half-metallic character with direct gaps of 1.114eV and 1.514eV, in the spin-up channel, for KNaAs and KRbAs, respectively. Thus, they may be potential candidates for spin injection in the field of spintronic applications. Moreover, their integer calculated total magnetic moment of 1μB agrees with the Slater–Pauling rule.

中文翻译：

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半赫斯勒合金 KNaAs、KRbAs 和 NaRbAs 的结构和半金属稳定性：第一原理方法

密度泛函理论 (DFT) 中的全势线性增强平面波 (FP-LAPW) 方法已用于研究 KRbAs、KNaAs 和 NaRbAs 的结构和弹性特性。利用广义梯度近似 (GGA) 获得的结果表明，所有化合物都更喜欢其 I 型结构铁磁 (FM) 相。然而，其中只有两种，KRbAs 和 KNaAs，表现出机械稳定性，因此已经计算了这两种化合物的电子和磁性。在电子特性中，我们发现两种化合物都显示出半金属特性，直接间隙为 1.114eV 和 1.514eV，在自旋通道中，分别用于 KNaAs 和 KRbAs。因此，它们可能是自旋电子应用领域自旋注入的潜在候选者。此外，他们的整数计算的总磁矩为1μ乙同意斯莱特-鲍林规则。