Half-metallic properties of Zr2CrAl ferrimagnetic full-Heusler compound, investigated in tetragonal, orthorhombic and rhombohedral crystal structures

• Published in: Journal of alloys and compounds Vol. 900; p. 163491
• Main Authors: Birsan, A., Kuncser, V.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 15.04.2022; Elsevier BV
• Subjects: Antiferromagnetism; Crystal structure; Crystallinity; Deformation; Density functional theory; Full-Heusler compounds; Half metallic properties; Heterostructures; Heusler alloys; Investigations; Magnetic moments; Magnetic properties; Polarization (spin alignment); Spintronics; Structural distortions; Substrates; Unit cell; Zirconium; Structural distortions; Full-Heusler compounds; Half metallic properties; Magnetic properties; Spintronics
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2021.163491

•The half-metallic and magnetic properties of Zr2CrAl were investigated.•The cubic, tetragonal, orthorhombic and rhombohedral structures were considered.•The total magnetic moment of Zr2CrAl, for all distortions analyzed is 1μB/ f.u.•Complete spin polarization is present, in all crystal structures investigated. The research efforts focused on the implementation of Heusler materials into spintronic heterostructures triggered the investigations on the half-metallic and magnetic properties on Zr2CrAl ferrimagnetic compound. The theoretical investigations based on Density Functional Theory were performed on the tetragonal, orthorhombic and rhombohedral distortions of the typical inverse-Heusler cubic crystalline structure, previously reported. The compound exhibits half-metallic characteristics for all deformations considered. The slight variations in volume of the unit cell do not destroy the high spin polarization state. The band gap from minority spin channel slightly decreases in orthorhombic and rhombohedral deformations. The total magnetic moment calculated per formula unit is integer (equal to 1μB/f.u.) and follows the Slater-Pauling rule for all cases investigated. The antiferromagnetic coupling between the Zr and Cr atoms was preserved. The functionality of ferrimagnetic full-Heusler alloys to be used as overlayers in the production of epitaxially deposited heterostructures on substrates with crystalline structures other than cubic was proven.