First-principle Study of Multiple Metastable Charge Ordering States in La$_{1/3}$Sr$_{2/3}$FeO$_{3}$

• DOI: 10.48550/arxiv.2309.03995
• Publication Date: 2023-01-01
• Authors: Nam Nguyen; Alex Taekyung Lee; Vijay Singh; Anh T. Ngo; Hyowon Park
• Keywords: Metastability; Charge ordering

La doped SrFeO$_{3}$, La$_{1/3}$Sr$_{2/3}$FeO$_{3}$, exhibits a metal-to-insulator transition accompanied by both antiferromagnetic and charge ordering states along with the Fe-O bond disproportionation below critical temperature near 200K. Unconventionally slow dynamics measured in this material shows that its excited can exhibit novel electronic structures nontrivial energy profiles. Here, we reveal possible metastable of La$_{1/3}$Sr$_{2/3}$FeO$_{3}$ using first-principle climbing image nudged elastic band methods. In strong correlation regime, is an insulator state big-small-big pattern, consistent experimental measurement at low temperature. As effect becomes weak, find least two distinct disproportionation. Remarkably, ferroelectric metallic emerges small barrier $\sim$7 meV, driven CO small-medium-big pattern. The these are noticeably different from those ground-state. Our results provide insightful explanation to multiple related oxide materials.