Berlin 2024 – scientific programme

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MA: Fachverband Magnetismus

MA 17: Computational Magnetism II

MA 17.3: Talk

Tuesday, March 19, 2024, 10:00–10:15, EB 202

Mixed valence nature of the Ce 4f state in CeCo₅ — •Ruiwen Xie and Hongbin Zhang — Group of Theory of Magnetic Materials, Technical University of Darmstadt, Darmstadt, Germany

Cerium-based intermetallics are currently attracting much attention as highly promising alternatives to conventional permanent magnets that contain a scarce rare earth element like neodymium. Furthermore, the mixed valency nature of Ce, as unveiled by experimental XPS and BIS spectra, broadens the scope for another intriguing field of investigation. Here we apply a charge fully self-consistent approach combining density functional theory and dynamical mean-field theory (DFT+DMFT) to investigate the magnetization and electronic structure of the CeCo₅ system. In addition, the Ce-4f valence state fluctuations are evaluated and compared within pristine CeCo₅ and Cu-doped CeCo₅. Contrasting behaviours of Cu doping effects on the two Wyckoff positions of Co are found, which is expected to contribute to the experimentally reported nonmonotonic change of the magnetic anisotropy with increasing Cu alloying content in Ce(Co_1−xCu_x)₅ alloys.

Keywords: Magnetic anisotropy; Electronic structure; Rare earth-transition metal intermetallics; Strong correlation; DFT + DMFT