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On the electronic structure and magnetism of CaCrO3: A hybrid-exchange density-functional-theory study

Chang, J; Chen, Q; Ma, L; Li, C; Peng, Y; Wu, W; Wang, H; (2021) On the electronic structure and magnetism of CaCrO3: A hybrid-exchange density-functional-theory study. Materials Today Communications , 27 , Article 102179. 10.1016/j.mtcomm.2021.102179. Green open access

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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.

Type: Article
Title: On the electronic structure and magnetism of CaCrO3: A hybrid-exchange density-functional-theory study
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.mtcomm.2021.102179
Publisher version: http://dx.doi.org/10.1016/j.mtcomm.2021.102179
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: CaCrO3, Magnetism, Electronic structure, Hybrid-exchange density functional
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > MAPS Faculty Office
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > MAPS Faculty Office > Institute for Materials Discovery
URI: https://discovery.ucl.ac.uk/id/eprint/10130997
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