Berlin 2018 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 38: Theory of strongly correlated systems

MA 38.11: Vortrag

Donnerstag, 15. März 2018, 12:30–12:45, H 0110

First-principles study of the magnetic and electronic properties of cubic GdCu compound — •Vikas Kashid¹, Ersoy Şaşioğlu², Gustav Bihlmayer¹, and Stefan Blügel¹ — ¹Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum, Jülich and JARA, Germany — ²Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, 06099 Halle (Saale), Germany

We investigate the structural and magnetic properties of bulk GdCu (CsCl type) using spin density functional theory, where highly localized 4f orbitals are treated within LDA+U and GGA+U methods. The calculated magnetic ground state of GdCu exhibits a C-type antiferromagnetic configuration representing a propagation vector Q=(π, π, 0). The estimated Néel temperature of the cubic GdCu using GGA+U and LDA+U density functionals is 161 and 115 K, respectively within the mean field approximation (MFA). In particular, the theoretical understanding of Gd and Cu core level shift observed in photoemission spectroscopic experiments are investigated in detail. We find that, the shift of Gd-4f states in GdCu with respect to bulk Gd, is due to the extra correlation (Hubbard U) of 4f electrons in the GdCu lattice. The core level shift in GdCu is studied using the Random Phase Approximation (RPA) and found sensitive to the choice of lattice parameters and the exchange functional.