Insulator -- half metallic transition by the tetragonal distortion: A first-principles study of strain-induced perovskite RbMnF${}_3$

Abstract

From the spin polarized density functional total energy calculations, we shown that the ground state of cubic perovskite RbMnF${}_3$ is an antiferromagnetic (AFM) insulator due to the super-exchange mechanism, in agreement with the other theoretical and experimental results. After tetragonal distortion along the c-axis, keeping the predicted volume, our results indicated that the strain-induced magnetic phase transition from an AFM insulator to a half metallic ferromagnetic (HM-FM) state is available by the tetragonal distortion due to the insulator -- half metallic transition. The predicted electronic and magnetic properties of strain-induced RbMnF${}_3$ show the HM-FM nature, making strain-induced RbMnF${}_3$ suitable for spintronic application.

9 pages, 2 figure, 1 table, Published on Mongolian Journal of Physics (ISSN 2414-9756), Issue 4, December, 2018 by the Mongolian Physical Society (MPS)