Speaker
Description
The strontium ruthenate (SrRuO3) perovskite is a ferromagnetic material that crystallizes in three phases (tetragonal, orthorhombic, and cubic). This perovskite has been widely studied in the last fifty years due to its high conductivity, Curie temperature of 160 K, and because it is chemically inert. To this day, most studies focus on the orthorhombic bulk system, but less effort has been put into studying its different possible surfaces. In this work, we investigated the cubic and orthorhombic SrRuO3 surfaces at the atomic scale in the [001], [110], and [111] directions. For each direction, three different surface terminations were proposed. The surface formation energy formalism was employed to study the thermodynamic stability of these models and find the most stable surface. Besides, the magnetic properties of the surfaces were analyzed to determine if these surfaces show perpendicular magnetization anisotropy (PMA). Finally, the electronic band structure was calculated to determine if the surfaces present topological surface states (TSS), making them suitable for enhanced catalytical applications.
This work was supported by
DGAPA-UNAM projects IA100624, IG101124, IG101623. CACG thanks DGAPA for the postdoctoral grant. Calculations were performed in the Miztli supercomputer projects LANCAD-UNAM-DGTIC-368, LANCAD-UNAM-DGTIC-422, and LANCAD-UNAM-DGTIC-084. JGS acknowledges LNS-BUAP project 202201042N and THUBAT KAAL IPICYT supercomputing center project TKII-JGSA001.
Reference
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| Keywords | SrRuO3, surfaces, magnetic properties, DFT |
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| Author approval | I confirm |
| Author will attend | I confirm |