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

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.

Automated summary

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.