Regensburg 2022 – wissenschaftliches Programm

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 21: Functional semiconductors for renewable energy solutions (joint session HL/KFM)

KFM 21.12: Vortrag

Mittwoch, 7. September 2022, 18:15–18:30, H36

Influence of Sr concentration on atomic, magnetic, and electronic structure of Ruddlesden-Popper oxide La_2−xSr_xCo_1−yFe_yO₄ — •Dina I. Mazitova¹, Debalaya Sarker^{1, 2}, and Sergey V. Levchenko¹ — ¹Moscow, Russia — ²UGC-DAE CSR, Indore, India

Ruddlesden-Popper oxides were demonstrated to be promising catalysts for oxygen evolution reaction. There are numerous attempts in the literature to find descriptors for predicting a catalytic activity. However, the descriptors may depend on the distribution of ions of different types in these multi-component systems.

We calculated atomic, electronic, and magnetic structure of La₂Co_0.5Fe_0.5O₄, LaSrCo_0.5Fe_0.5O4 (LSCFO), and Sr₂Co_0.5Fe_0.5O₄ for different distributions of iron and cobalt using all-electron DFT in GGA and GGA+U approximations. Our calculations show that the favorable distribution of transition metal cations depends on the amount of Sr substituted in the A site. The electronic and magnetic structures depend strongly on the Fe/Co distribution. For example, GGA-RPBE calculations in LSCFO showed charge-ordered ferromagnetic structure in the Co layer and antiferromagnetic structure in the Fe layer when Co and Fe layers interchange with one another, but for uniform distribution of iron and cobalt ions, LSCFO becomes ferromagnetic.