Ab initio prediction on ferrotoroidic olivine Li4MnFeCoNiP4O16
نویسنده
چکیده
First-principles calculation predict that olivine Li4MnFeCoNiP4O16 has ferrotoroidic characteristic and ferrimagnetic configuration with magnetic moment of 1.56μB 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 Mn,Fe,Co, and Ni is t32g(↑)e 2 g(↑) t 3 2g(↓)e 2 g(↓) t 1 2g(↓)t 3 2g(↑)e 1 g(↓)e 2 g(↑) and t22g(↑)t 3 2g(↓)e 1 g(↑)e 2 g(↓) ,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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