2025/11/23 by Kukusta, D. A., Bekenov, L. V., Perndorfer, P. F. +4
Materials Science · Physics and Astronomy · #Chemical and Physical Properties of Materials #Advanced Condensed Matter Physics #Heusler alloys: electronic and magnetic properties
paper · doi:10.48550/arxiv.2511.18526
The single-layered perovskite Ca2RuO4, characterized by a 4d4 electron configuration, has been studied from first principles using density functional theory (DFT) using the generalized gradient approximation, with inclusion of strong on-site Coulomb interactions and spin-orbit coupling (GGA+SO+U), in the framework of the fully relativistic, spin-polarized Dirac linear muffin-tin orbital (LMTO) band-structure method. This approach enabled a comprehensive investigation of the electronic structure of Ca2RuO4 through the modeling of relevant spectra obtained from synchrotron-based techniques widely used to probe electronic properties, with a primary focus on resonant inelastic X-ray scattering (RIXS) at the Ru L3 and O K edges. The calculated spectra were thoroughly analyzed with available experimental data reported in the literature. The good agreement between our results and experimental observations for Ca2RuO4 enables a conclusive interpretation of key features in the spectra obtained from the aforementioned techniques. Consequently, this enables us to describe its electronic properties and to establish a solid theoretical approach suitable for routine modeling of spectra, particularly from RIXS, aimed at characterizing the electronic structure and properties of similar or more complex strongly correlated, technologically relevant materials.