تقرير
Ab initio description of bcc iron with correlation matrix renormalization theory
| العنوان: | Ab initio description of bcc iron with correlation matrix renormalization theory |
|---|---|
| المؤلفون: | Liu, Jun, Yao, Yongxin, Antropov, Vladimir, Ho, Kai-Ming, Wang, Cai-Zhuang |
| سنة النشر: | 2023 |
| المجموعة: | Condensed Matter |
| مصطلحات موضوعية: | Condensed Matter - Strongly Correlated Electrons |
| الوصف: | We applied the ab initio spin-polarized Correlation Matrix Renormalization Theory (CMRT) to the ferromagnetic state of the bulk BCC iron. We showed that it was capable of reproducing the equilibrium physical properties and the pressure-volume curve in good comparison with experiments. We then focused on the analysis of its local electronic correlations. By exploiting different local fluctuation-related physical quantities as measures of electronic correlation within target orbits, we elucidated the different roles of $t_{2g}$ and $e_g$ states in both spin channels and presented compelling evidence to showcase this distinction in their electronic correlation. Comment: 11 pages, 6 figures, regular article |
| نوع الوثيقة: | Working Paper |
| الوصول الحر: | http://arxiv.org/abs/2310.06942Test |
| رقم الانضمام: | edsarx.2310.06942 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |