期刊
MATERIALS TODAY COMMUNICATIONS
卷 27, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.mtcomm.2021.102179
关键词
CaCrO3; Magnetism; Electronic structure; Hybrid-exchange density functional
资金
- National Natural Science Foundation of China [11564023, 51904137]
- Yunnan local University Joint Special Funds for Basic Research [2017FH001-007, 2018FH001017]
- Applied Basic Research Projects of Yunnan Province [2019FD044]
- Scientific Research Fund of Yunnan Education Department [2019J0563, 2019J0564, 2020Y0464, 2021Y704, 2021Y711, 2021Y713]
- UK Research Councils Basic Technology Program [EP/F041349/1]
In this study, the electronic structure and magnetic properties of CaCrO3 were calculated using the PBE0 method, revealing a G-type antiferromagnetic ground state with some ferromagnetic characteristics.
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 antiferromagnetic, 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 Neel state). The calculation result is that the nearest-neighboring exchange interactions in the ab-plane and along the c-axis are anti-fermmagnetic. 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.
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