Ab initio prediction on ferrotoroidic olivine Li4MnFeCoNiP4O16

TL;DR

First-principles calculations predict that Li4MnFeCoNiP4O16 exhibits ferrotoroidic and ferrimagnetic properties with a 1.25 eV band gap, indicating potential for magnetoelectric applications but limited electronic conductivity for battery use.

Contribution

This study is the first to predict the ferrotoroidic and magnetic properties of Li4MnFeCoNiP4O16 using ab initio methods, highlighting its potential in magnetoelectric materials.

Findings

Exhibits ferrotoroidic and ferrimagnetic characteristics.

Has an indirect band gap of 1.25 eV.

Electronic conductivity is not suitable for Li-ion batteries.

Abstract

First-principles calculation predict that olivine Li4MnFeCoNiP4O16 has ferrotoroidic characteristic and ferrimagnetic configuration with magnetic moment of 1.56 \muB per formula unit. The ferrotoroidicity of this material makes it a potential candidate for magnetoelectric materials . Based on the orbital-resolved density of states for the transtion-metal ions in Li4MnFeCoNiP4O16, the spin configuration for Mn2+,Fe3+,Co2+, and Ni2+ is t2g3eg2, t2g3eg2,t2g1t2g3eg1eg2, and t2g2t2g3eg1eg2, respectively. Density functional theory plus U (DFT+U) shows a indirect band gap of 1.25 eV in this predicted material, which is not simply related to the electronic conductivity in terms of being used as cathode material in rechargeable Li-ion batteries.