Ab initio prediction on ferrotoroidic olivine Li4MnFeCoNiP4O16

Details Ab initio prediction on ferrotoroidic olivine Li4MnFeCoNiP4O16 Ab initio prediction on ferrotoroidic olivine Li4MnFeCoNiP4O16

2007-11-26

arxiv.org/abs/0711.3904v1

Physics

Condensed Matter

Materials Science

20 pages, 8 figures, submitted to Physics Letters A

Scientific paper

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.

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