中国物理B ›› 2009, Vol. 18 ›› Issue (6): 2481-2486.doi: 10.1088/1674-1056/18/6/060

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Ab initio prediction on ferrotoroidic and electronic properties of olivine Li4MnFeCoNiP4O16

冯宏剑, 刘发民   

  1. School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100191, China
  • 收稿日期:2008-12-25 修回日期:2009-01-12 出版日期:2009-06-20 发布日期:2009-06-20

Ab initio prediction on ferrotoroidic and electronic properties of olivine Li4MnFeCoNiP4O16

Feng Hong-Jian(冯宏剑)† and Liu Fa-Min(刘发民)‡   

  1. School of Science, Beijing University of Aeronautics and Astronautics, Beijing 100191, China
  • Received:2008-12-25 Revised:2009-01-12 Online:2009-06-20 Published:2009-06-20

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摘要： First-principles calculations predict that olivine Li4MnFeCoNiP4O16 has a large toroidal moment and ferrimagnetic configuration with a magnetic moment of 1.99μB per formula unit. Density functional theory plus U (DFT+U) shows an indirect band gap of 0.65~eV in this hypothetical material. The band gap is not simply related to the electronic conductivity when it is used as cathode material in rechargeable Li-ion batteries. Based on the orbital-resolved density of states for the transition-metal ions in the hypothetical material, Co, Ni and Mn are in the high-spin configuration while Fe is in the low-spin configuration, which leads to a large resulting toroidal moment deriving from the Co and Ni ions. The spin configuration of the transition-metal ions in the system breaks the space- and time-inversion symmetry and leads to the magnetoelectric property simultaneously. The ferrotoroidic domain, the fourth form of ferroic, is observed in this new material, as in the case of LiCoPO_4 reported recently.

关键词: ferrotoroidic, density functional theory, density of states, Li4MnFeCoNiP4O16

Abstract: First-principles calculations predict that olivine Li4MnFeCoNiP4O16 has a large toroidal moment and ferrimagnetic configuration with a magnetic moment of 1.99μB per formula unit. Density functional theory plus U (DFT+U) shows an indirect band gap of 0.65 eV in this hypothetical material. The band gap is not simply related to the electronic conductivity when it is used as cathode material in rechargeable Li-ion batteries. Based on the orbital-resolved density of states for the transition-metal ions in the hypothetical material, Co, Ni and Mn are in the high-spin configuration while Fe is in the low-spin configuration, which leads to a large resulting toroidal moment deriving from the Co and Ni ions. The spin configuration of the transition-metal ions in the system breaks the space- and time-inversion symmetry and leads to the magnetoelectric property simultaneously. The ferrotoroidic domain, the fourth form of ferroic, is observed in this new material, as in the case of LiCoPO4 reported recently.

Key words: ferrotoroidic, density functional theory, density of states, Li4MnFeCoNiP4O16

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.20.Ps (Other inorganic compounds) 75.30.Cr (Saturation moments and magnetic susceptibilities) 75.50.Gg (Ferrimagnetics) 75.80.+q (Magnetomechanical effects, magnetostriction) 77.80.-e (Ferroelectricity and antiferroelectricity)