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

TL;DR

This study uses first-principles calculations to show that applying tetragonal strain to RbMnF$_3$ transforms it from an antiferromagnetic insulator into a half-metallic ferromagnet, promising for spintronics.

Contribution

It demonstrates a strain-induced insulator to half-metallic transition in RbMnF$_3$, revealing a new way to tune magnetic and electronic properties in perovskites.

Findings

Ground state of cubic RbMnF$_3$ is an AFM insulator.

Tetragonal distortion induces a transition to a half-metallic ferromagnet.

Strain-induced RbMnF$_3$ is suitable for spintronic applications.

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.