تقرير
Ab initio ligand field approach to determine electronic multiplet properties
| العنوان: | Ab initio ligand field approach to determine electronic multiplet properties |
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| المؤلفون: | Kuzian, R. O., Janson, O., Savoyant, A., Brink, Jeroen van den, Hayn, R. |
| المصدر: | Phys. Rev. B 104, 085154 (2021) |
| سنة النشر: | 2021 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Strongly Correlated Electrons |
| الوصف: | A method is developed to calculate the ligand field (LF) parameters and the multiplet spectra of local magnetic centers with open $d$- and $f$-shells in solids in a parameter-free way. This method proceeds from density functional theory and employs Wannier projections of nonmagnetic band structures onto local $d$- or $f$-orbitals. Energies of multiplets and optical, as well as X-ray spectra are determined by exact numerical diagonalization of a local Hamiltonian describing Coulomb, LF, and spin-orbit interactions. The method is tested for several 3$d$- and 5$f$-compounds for which the LF parameters and multiplet spectra are experimentally well known. In this way, we obtain good agreement with experiment for La$_2$NiO$_4$, CaCuO$_2$, Li$_2$CuO$_2$, ZnO:Co, and UO$_2$. Comment: 18 pages, 8 figures |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevB.104.085154 |
| URL الوصول: | http://arxiv.org/abs/2104.10090 |
| رقم الأكسشن: | edsarx.2104.10090 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevB.104.085154 |
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