Physical properties of the tetragonal CuMnAs: a first-principles study

Abstract

Electronic, magnetic, and transport properties of the antiferromagnetic (AFM) CuMnAs alloy with tetragonal structure, promising for the AFM spintronics, are studied from first principles using the Vienna ab-initio simulation package. We investigate the site-occupation of sublattices and the lattice parameters of three competing phases. We analyze the factors that determine which of the three conceivable structures will prevail. We then estimate formation energies of possible defects for the experimentally prepared lattice structure. Mn${}_{\mathrm{Cu}}$- and Cu${}_{\mathrm{Mn}}$-antisites as well as Mn$\leftrightarrow$Cu swaps and vacancies on Mn or Cu sublattices were identified as possible candidates for defects in CuMnAs. We find that the interactions of the growing thin film with the substrate and with vacuum as well as the electron correlations are important for the phase stability while the effect of defects is weak. In the next step, using the tight-binding linear muffin-tin orbital method for the experimental structure, we estimate transport properties for systems containing defects with low formation energies. Finally, we determine the exchange interactions and estimate the Néel temperature of the AFM-CuMnAs alloy using the Monte Carlo approach. A good agreement of the calculated resistivity and Néel temperature with experimental data makes possible to draw conclusions concerning the competing phases.

arXiv comment9 pages, 5 figures, accepted Phys. Rev. B

References in corpus (7)

• Antiferromagnetic spintronics
• Electrical switching of an antiferromagnet
• A method for atomistic spin dynamics simulations: implementation and examples
• Tetragonal phase of epitaxial room-temperature antiferromagnet CuMnAs
• Route Towards Dirac and Weyl Antiferromagnetic Spintronics
• Electronic and transport properties of the Mn-doped topological insulator Bi${}_2$Te${}_3$: A first-principles study
• Defect-induced magnetic structure of CuMnSb

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• Tetragonal CuMnAs alloy: role of defects
• Perpendicular magnetic anisotropy in bulk and thin-film CuMnAs for antiferromagnetic memory applications
• An in-plane hexagonal antiferromagnet in the Cu-Mn-As system, Cu${}_{0.82}$Mn${}_{1.18}$As
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• Emerging edge states on the surface of the epitaxial semimetal CuMnAs thin film
• Coexistence of Antiferromagnetic Cubic and Ferromagnetic Tetragonal Polymorphs in Epitaxial CuMnSb
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