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arXiv · 2310.06942

Ab initio description of bcc iron with correlation matrix renormalization theory

Jun Liu·Yongxin Yao·Vladimir Antropov·Kai-Ming Ho·Cai-Zhuang Wang
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Abstract

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.

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Jun Liu, Yongxin Yao, Vladimir Antropov, Kai-Ming Ho, Cai-Zhuang Wang. 2023-10-10. Ab initio description of bcc iron with correlation matrix renormalization theory. https://arxiv.org/abs/2310.06942

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