SKM 2023 – scientific programme

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MA: Fachverband Magnetismus

MA 7: Computational Magnetism

MA 7.11: Talk

Monday, March 27, 2023, 17:30–17:45, HSZ 02

YSrFeCrO₆ as a Robust Ferromagnetic Semiconductor with Large Photovoltaic Efficiency — •Avijeet Ray, Paresh C. Rout, and Udo Schwingenschlögl — Physical Sciences and Engineering Division (PSE), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia

Semiconducting ferromagnetic transition metal oxides play a key role in spintronics applications. Employing first-principles calculations, we predict the existence of the double perovskite Y₂FeCrO₆ and study its properties. While both rock-salt (RS) and layered (L) structures are found to be dynamically stable, the L structure turns out to be energetically favorable. We determine the magnetic phase diagram under hydrostatic pressure. We find that the RS structure is dynamically stable and energetically favorable over the L structure in the case of YSrFeCrO₆ (hole doping by substitution of Y by Sr). YSrFeCrO₆ realizes a ferromagnetic ordering with a magnetic moment of 7 µ_B per formula unit, which is promising for spintronics applications. In addition, the ferromagnetic ordering is not compromised by hydrostatic pressure from −10 to 16 GPa. While the L structure of Y₂FeCrO₆ is an indirect bandgap semiconductor, the RS structure of YSrFeCrO₆ shows a direct bandgap of 0.90 eV (spin-orbit coupling taken into account in the calculation). We obtain a large spectroscopic limited maximum efficiency of 26% for YSrFeCrO₆, which is suitable for photovoltaic applications.