On the electronic structure and magnetism of CaCrO3: A hybrid-exchange density-functional-theory study. (June 2021)

• Record Type: Journal Article
• Authors: Chang, Jiawei; Chen, Qiuyuan; Ma, Lin; Li, Chenghan; Peng, Yicheng; Wu, Wei; Wang, Hai
• Is Part Of: Materials today communications. Volume 27(2021)
• Publication Date: 2021-06
• Subjects: CaCrO3 -- Magnetism -- Electronic structure -- Hybrid-exchange density functional; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2021.102179
• Languages: English
• ISSNs: 2352-4928

Abstract

Abstract: Recently the perovskite oxide CaCrO3 has raised concerns for its ground-state electronic structure and magnetic properties. In this report, the hybrid-exchange density functional, PBE0, is used to calculate the electronic structure and magnetic properties of CaCrO3 . The ferromagnetic, A-type anti-ferromagnetic, C-type anti-ferromagnetic, and G-type anti-ferromagnetic states (defined in the text) have been investigated carefully. The computed magnetic ground state has a G-type anti-ferromagnetic configuration (the Néel state). The calculation result is that the nearest-neighboring exchange interactions in the ab -plane and along the c-axis are antiferromagnetic. The next-nearest-neighboring exchange interaction in the ab -plane is much weak but ferromagnetic. We hope this work would shed some light on the controversial ground state of CaCrO3 .