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.
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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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