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MM: Fachverband Metall- und Materialphysik

MM 55: Computational Materials Modelling - Magnetic Materials

MM 55.5: Vortrag

Donnerstag, 19. März 2020, 12:45–13:00, IFW B

Magnetic and Electronic properties of Mn2Au: A Novel spintronic compound — •Sunil Wilfred DSouza¹, Hans-Joachim Elmers², Satya Prakash Bommanaboyena², Martin Jourdan², and Jan Minár¹ — ¹New Technologies Research Centre, University of West Bohemia, Univerzitní 8, CZ-306 14 Pilsen, Czech Republic. — ²Institut für Physik, Johannes Gutenberg-Universität, Staudingerweg 7, D-55099 Mainz, Germany

The band structure of bulk Mn2Au has been investigated by first-principles density-functional theory calculations based on the Green*s function technique. The total density of state reveals contributions mainly from the Au5d and Mn3d states with rigid local moments on the Mn sites. The existence of significant out-of-plane magnetic anisotropy combined with the large strength of short range antiferromagnetic exchange interactions between Mn atoms located at two different Wyckoff positions results in the stabilization of the antiferromagnetic ground state. Two dimensional plots of constant energy surfaces in the Γ-X-Σ plane of the Brillouin zone exhibits a four-fold to two-fold symmetry breaking as a function of the binding energy at 0.00 eV and 0.25 eV below the Fermi surface. We find that such a symmetry breaking in Mn2Au is arising due to the degeneration of the electronic bands in the presence of external magnetic field indicating a strong spin-orbit coupling interaction. Our results describes the tuning of the magnetic and electronic properties of Mn2Au for spintronic applications.