Exploring the Physical Properties of Cr2ZrP Full Heusler Alloy: A First Principles Study

As a new full Heusler compound, the Cr₂ZrP alloy has attracted significant attention due to its potential applications in spintronics. In this paper, the electronic, magnetic, and mechanical properties of the Cr₂ZrP alloy were systematically studied using first-principles calculations. The results show that the alloy is a half-metallic ferromagnet with high stability: it exhibits majority-spin-channel semiconductor behavior and minority-spin-channel metallic behavior at the Fermi level, with 100% spin polarization. The total magnetic moment is 3.00 μB, which is consistent with the Slater-Pauling behavior of half-metallic ferromagnets. When the lattice parameter changes by ±5%, the total magnetic moment and 100% spin polarization remain robust, demonstrating excellent mechanical magnetic coupling stability. The mechanical property analysis further revealed that Cr₂ZrP meets the mechanical stability criterion of the cubic system and has a high bulk modulus (~172.8 GPa) and a high Debye temperature (~377 K). At the same time, its Pugh ratio (B/G ≈ 2.96) and Poisson ratio (ν ≈ 0.35) showed that the material had good ductility. The three-dimensional surface plot of Young's modulus confirmed the obvious anisotropy of mechanical properties. This study theoretically confirmed that the Cr₂ZrP alloy exhibits ideal half-metallic properties, robust magnetic order, good mechanical stability, and ductility, making it a promising candidate for future spintronic devices.