We have performed a broad computational study of two half-Heusler (HH) alloys CrXPb (X = Sc, Ti) by systematically investigating their structural, mechanical, electronic, magnetic, thermoelectric, and optical properties by means of spin polarized ab initio simulations using density functional theory. Their relaxed structures indicated that they attain cubic structure in ground state. We have used PBE-GGA method for optimizations and for attaining the most accurate results of all properties, the mBJ-GGA approach is applied. Both these compounds are ductile in nature and have anisotropic elastic behavior and high stiffness. CrScPb is observed to acquire metallic nature for both spins, whereas CrTiPb is observed to have half-metallic nature (narrow band gap of 0.96 eV) with a magnetic moment of 5 μ_B and 4 μ_B for CrScPb and CrTiPb respectively. Furthermore, the thermoelectric properties showed that CrScPb has comparable but better quantity of figure of merit (ZT~0.25 for spin-up and ~ 0.5 for spin-down at room temperature) for both spins and CrTiPb has improved response for spin-up, since ZT is close to 1 at room temperature. Such values showed the efficiency of these alloys for energy conversion and power generation. Moreover, the optical properties showed variable and remarkable optical behavior in visible and UV ranges. We observed fascinating optical applications such as energy storage, reshaping of phases in optical antennas and magentaoptical devices. In nutshell, we comprehend the various properties of two potential HH alloys targeting for various applications.

通过使用自旋极化从头算模拟，系统地研究了它们的结构，机械，电子，磁，热电和光学性质，我们对两种半霍斯勒（HH）合金CrXPb（X = Sc，Ti）进行了广泛的计算研究密度泛函理论。它们的松弛结构表明它们在基态下获得立方结构。我们已经使用PBE-GGA方法进行了优化，并且为了获得所有属性的最准确结果，我们使用了mBJ-GGA方法。这两种化合物本质上都是延性的，并且具有各向异性的弹性行为和高刚度。CrScPb观察获得金属性质两者旋转，而CrTiPb被观察到具有半金属性质（0.96电子伏特的带隙窄）用5μ的磁矩_乙和4μ_B分别表示CrScPb和CrTiPb。此外，热电性能表明，对于自旋，CrScPb具有可比但更好的品质因数（自旋向上为ZT〜0.25，在室温下为向下旋转~~ 0.5），而CrTiPb对自旋向上具有改善的响应，因为ZT在室温下接近1。这些值表明这些合金在能量转换和发电方面的效率。此外，光学性质在可见光和紫外线范围内显示出可变的和显着的光学行为。我们观察到了引人入胜的光学应用，例如能量存储，光学天线和品红色光学设备中相位的重塑。简而言之，我们了解了针对各种应用的两种潜在的HH合金的各种性能。