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MA: Fachverband Magnetismus

MA 22: Caloric Effects in Ferromagnetic Materials

MA 22.2: Vortrag

Mittwoch, 19. März 2025, 09:45–10:00, H19

High-throughput design of all-d-metal Heusler alloys for transverse thermoelectric applications — •Fu Li, Hao Wang, Ruiwen Xie, and Hongbin Zhang — Technical University of Darmstadt, 64287 Darmstadt, Germany

Magnetic materials with prominent topological transport properties have been attracting significant attention due to the underlying intriguing physics and great potentials in various applications. Among these, Heusler alloys are particularly interesting because of their compositional flexibility which enables tunability of their physical properties via chemical doping. In this work, we perform high-throughput density functional theory calculations to evaluate the effects of chemical doping on the intrinsic anomalous Hall conductivity (AHC) and anomalous Nernst conductivity (ANC) in all-d-metal Heusler compounds, where chemical alloying with neighboring elements is considered using the virtual crystal approximation. The AHC and ANC are computed using the tight-binding Hamiltonian by automatically constructing the maximally localized Wannier functions. It is observed that rigid band model does not apply in all cases, because not only the Fermi energy has been shifted, but also the band structure has modified significantly. For (Pt0.7Ir0.3)2RhFe, detailed analysis reveals that the significant AHC and ANC are originated from the Weyl points close to the Fermi energy. These findings highlight the critical importance of chemical doping in the development of high-performance materials.

Keywords: Doped Heusler compounds; Anomalous Hall conductivity; Anomalous Nernst conductivity; High-throughput screening