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.