In the framework of density functional theory, the first principle calculations are performed to investigate various physical properties of new series of half Heusler alloys KMnZ (Z = B, Si, Ge, As) by using WIEN2k code. The results of structural parameters show that ferromagnetic state is more stable, with Type 3, configuration than the non-magnetic and antiferromagnetic states for all KMnZ (Z = B, Si, Ge, As) compounds. All considered alloys KMnZ (Z = B, Si, Ge, As) are completely spin polarized and show half-metallic character because of the presence of band gap (BG) in minority-spin channels. The calculated magnetic moments are 3 µB, 4 µB, and 5 µB for KMnB, KMnSi (Ge), and KMnAs, respectively. The values of minority BG for KMnB, KMnSi, KMnGe, and KMnAs are 0.60 eV, 0.85 eV, 1.00 eV, and 1.20 eV, respectively. The origin of their HM gaps is also examined in addition to density of states and band structures. The Curie temperature (T_C), within mean field approximation, is also calculated. The calculations for elastic constants and other mechanical parameters are computed to check the mechanical stability which revealed that all other alloys are stable with ductile nature except KMnB. From the results of several physical properties, it can be envisaged that these materials can be used for spintronic devices.

在密度泛函理论的框架下，使用WIEN2k代码进行了第一性原理计算，以研究新系列的半霍斯勒合金KMnZ（Z = B，Si，Ge，As）的各种物理性能。结构参数的结果表明，对于所有KMnZ（Z = B，Si，Ge，As）化合物，铁磁态具有3型构型，比非磁性和反铁磁态更稳定。所有考虑的合金KMnZ（Z = B，Si，Ge，As）都是完全自旋极化的，并且由于少数自旋通道中存在带隙（BG）而显示出半金属特性。对于KMnB，KMnSi（Ge）和KMnAs，计算出的磁矩分别为3 µB，4 µB和5 µB。KMnB，KMnSi，KMnGe和KMnAs的少数BG值分别为0.60 eV，0.85 eV，1.00 eV和1.20 eV。除了状态密度和能带结构的密度之外，还检查了它们的HM间隙的起源。居里温度还计算了在平均场近似范围内的T _C）。计算弹性常数和其他机械参数的计算方法是为了检查机械稳定性，这表明除KMnB之外，所有其他合金均具有延性，具有稳定性。根据几种物理性质的结果，可以设想这些材料可以用于自旋电子器件。