Ab initio description of bcc iron with correlation matrix renormalization theory

2023/10/10 by Jun Liu, Liu, Jun, Yongxin Yao +7 · 1 citation
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #FOS: Physical sciences #High-pressure geophysics and materials #Magnetic Properties of Alloys #Rare-earth and actinide compounds #Strongly Correlated Electrons (cond-mat.str-el)

paper · pdf · doi:10.48550/arxiv.2310.06942

openalex publication_date 2023/10/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

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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