Prediction of Magnetoelectric behavior in Bi2MnTiO6

TL;DR

This study uses ab initio density functional theory calculations to predict that Bi2MnTiO6 is a noncentrosymmetric, magnetoelectric insulator with antiferromagnetic ordering and ferroelectric properties.

Contribution

The paper predicts the crystal structure, magnetic order, and magnetoelectric behavior of Bi2MnTiO6 using first-principles calculations, providing new insights into its multiferroic potential.

Findings

Bi2MnTiO6 has a rhombohedral R3c structure.

It exhibits G-type antiferromagnetic ordering.

It is predicted to be a magnetoelectric insulator.

Abstract

We present results from ab initio calculations based on density functional theory for bismuth-based double perovskite Bi2MnTiO6. Using total energy calculation with stress and force minimization we have predicted the equilibrium crystal structure for Bi2MnTiO6 considering potential structures into the calculation. We have predicted that the ground state of Bi2MnTiO6 will be a noncentrosymmetric rhombohedral structure with space group R3c. Our spin polarized calculation for different possible collinear magnetic configurations we found that Bi2MnTiO6 will be an insulator with G-type antiferromagnetic ordering in its ground state. The coexistence of both stereochemically active Bi-6s lone pair and the Ti4+ with d0-ness which bring covalency results in the stabilization of noncentrosymmetric structure and thus ferroelectricity. Our orbital projected density of states plot shows that the Mn2+ in Bi2MnTiO6 will be at high spin state with a spin moment of 4.28 {\mu}B. Hence Bi2MnTiO6 is predicted to be a magnetoelectric material.