The physical properties including thermodynamic and optical properties, electronic charge density, Fermi surface, Mulliken bond overlap population and Vickers hardness of newly synthesized MAX phase Hf₂AlC and predicted Hf₂AlN phase have been explored using density functional theory for the first time. We revisit lattice and elastic constants, band structure and density of states to weigh the reliability of our calculations. The mechanical and dynamical stabilities of these compounds have been ensured. The brittle nature of Hf₂AlX (X = C and N) compounds is also confirmed by the Pugh (G/B > 0.57) and Poisson ratio (< 0.26). The electronic band structure and density of states show the metallic conductivity with foremost contribution of Hf-5d states at the Fermi level. The mixture of covalent, metallic and ionic bonding is ensured by Mulliken population and charge density mapping. Low Vicker hardness value indicates soft material and easily mechinable nature of the phases. The reflectivity curves show the maximum values of 93% at 10.3 eV and 99% at 13.7 eV for the compounds Hf₂AlC and Hf₂AlN, respectively, that endorse the capability of reducing solar heating of these compounds. Excellent correlations are also found in all physical properties of these compounds.

首次使用密度泛函理论探索了新合成的MAX相Hf ₂ AlC和预测的Hf ₂ AlN相的物理性质，包括热力学和光学性质，电子电荷密度，费米表面，Mulliken键重叠种群和维氏硬度。我们重新研究晶格和弹性常数，能带结构和状态密度，以权衡计算的可靠性。这些化合物的机械和动力学稳定性得到了保证。HF的脆性质₂ ALX（X = C和N）的化合物也由普格（确认G / B > 0.57）和泊松比（<0.26）。电子能带结构和态密度表明，在费米能级下，Hf-5 d态的贡献最大。共价键，金属键和离子键的混合通过Mulliken种群和电荷密度图来确保。维氏硬度值低表明材料软并且易于加工。反射率曲线分别显示了化合物Hf ₂ AlC和Hf ₂ AlN在10.3 eV处的最大值为93％，在13.7 eV处的最大值为99％，这表明减少了这些化合物的太阳热能。在这些化合物的所有物理性质中也发现了极好的相关性。