Ab initio modeling of resonant inelastic x-ray scattering from Ca2RuO4
Fuente:
arXiv
Salvato in:
| Autori principali: | , , , , , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2025
|
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866908672965214208 |
|---|---|
| author | Kukusta, D. A. Bekenov, L. V. Perndorfer, P. F. Vyalikh, D. V. Buczek, P. A. Ernst, A. Antonov, V. N. |
| author_facet | Kukusta, D. A. Bekenov, L. V. Perndorfer, P. F. Vyalikh, D. V. Buczek, P. A. Ernst, A. Antonov, V. N. |
| contents | The single-layered perovskite Ca$_2$RuO$_4$, characterized by a 4$d^4$ 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 Ca$_2$RuO$_4$ 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 $L_3$ 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 Ca$_2$RuO$_4$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_18526 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Ab initio modeling of resonant inelastic x-ray scattering from Ca2RuO4 Kukusta, D. A. Bekenov, L. V. Perndorfer, P. F. Vyalikh, D. V. Buczek, P. A. Ernst, A. Antonov, V. N. Strongly Correlated Electrons The single-layered perovskite Ca$_2$RuO$_4$, characterized by a 4$d^4$ 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 Ca$_2$RuO$_4$ 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 $L_3$ 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 Ca$_2$RuO$_4$ 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. |
| title | Ab initio modeling of resonant inelastic x-ray scattering from Ca2RuO4 |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2511.18526 |