Regensburg 2022 – wissenschaftliches Programm
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 La2−xSrxCo1−yFeyO4 — •Dina I. Mazitova1, Debalaya Sarker1, 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 La2Co0.5Fe0.5O4, LaSrCo0.5Fe0.5O4 (LSCFO), and Sr2Co0.5Fe0.5O4 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.