Jahn-Teller distortion driven ferromagnetism in a perovskite fluoride monolayer

Abstract

The Jahn-Teller distortion and the resulting orbital order usually cause some fascinating correlated electronic behaviors, and generally lead to antiferromagnetism in perovskite bulks. Here we demonstrate that the Jahn-Teller distortion present in the perovskite fluoride KCrF${}_3$ bulk can be retained to the two-dimensional limit, resulting in a staggered orbital order and ferromagnetism in the perovskite monolayer. Octahedral tilt and rotation distortion also appear in the ground-state structure of the perovskite monolayer, which have minor effects on the electronic and magnetic properties with respect to the Jahn-Teller distortion. In addition, in the prototype phase without structural distortion, the partial occupation of the $e_g$ orbitals leads to a ferromagnetic metallic state. This work facilitates the design of two-dimensional ferromagnets and functional properties based on Jahn-Teller distortion and orbital order

8 pages, 5 figures, 1 table

References in corpus (3)

• Magnetic 2D materials and heterostructures
• Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
• Two-dimensional ferroelectricity induced by octahedral rotation distortion in perovskite oxides