Chin. Phys. B ›› 2012, Vol. 21 ›› Issue (12): 128202-128202.doi: 10.1088/1674-1056/21/12/128202

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

Structural and magnetic properties of LiNi0.5Mn1.5O4 and LiNi0.5Mn1.5O4-δ spinels: A first-principles study

忻晓桂, 沈静琴, 施思齐   

  1. Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou 310018, China
  • 收稿日期:2012-05-21 修回日期:2012-06-19 出版日期:2012-11-01 发布日期:2012-11-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51072183 and 50802089) and the Natural Science Foundation of Zhejiang Province, China (Grant No. Y4090280).

Structural and magnetic properties of LiNi0.5Mn1.5O4 and LiNi0.5Mn1.5O4-δ spinels: A first-principles study

Xin Xiao-Gui (忻晓桂), Shen Jing-Qin (沈静琴), Shi Si-Qi (施思齐)   

  1. Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Xiasha College Park, Hangzhou 310018, China
  • Received:2012-05-21 Revised:2012-06-19 Online:2012-11-01 Published:2012-11-01
  • Contact: Shi Si-Qi E-mail:siqishihz@gmail.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51072183 and 50802089) and the Natural Science Foundation of Zhejiang Province, China (Grant No. Y4090280).

摘要: Structural and magnetic properties of LiNi0.5Mn1.5O4 and LiNi0.5Mn1.5O4-δ are investigated using density-functional theory calculations. Results indicate that nonstoichiometric LiNi0.5Mn1.5O4-δ and stoichiometric LiNi0.5Mn1.5O4 exhibit two different structures, i.e., the face-centred cubic (Fd-3m) and primitive, or simple, cubic (P4332) space groups, respectively. It is found that the magnetic ground state of LiNi0.5Mn1.5O4 (P4332 and Fd-3m) is ferrimagnetic state in which the Ni and Mn sublattices are ferromagnetically ordered along the [110] direction whereas they are antiferromagnetic with respect to each other. We demonstrate that it is the presence of O-vacancy in LiNi0.5Mn1.5O4-δ with the Fd-3m space group that results in its superior electronic conductivity compared with LiNi0.5Mn1.5O4 with the P4332 space group.

关键词: LiNi0.5Mn1.5O4, magnetic properties, crystal structures, first-principles calculations

Abstract: Structural and magnetic properties of LiNi0.5Mn1.5O4 and LiNi0.5Mn1.5O4-δ are investigated using density-functional theory calculations. Results indicate that nonstoichiometric LiNi0.5Mn1.5O4-δ and stoichiometric LiNi0.5Mn1.5O4 exhibit two different structures, i.e., the face-centred cubic (Fd-3m) and primitive, or simple, cubic (P4332) space groups, respectively. It is found that the magnetic ground state of LiNi0.5Mn1.5O4 (P4332 and Fd-3m) is ferrimagnetic state in which the Ni and Mn sublattices are ferromagnetically ordered along the [110] direction whereas they are antiferromagnetic with respect to each other. We demonstrate that it is the presence of O-vacancy in LiNi0.5Mn1.5O4-δ with the Fd-3m space group that results in its superior electronic conductivity compared with LiNi0.5Mn1.5O4 with the P4332 space group.

Key words: LiNi0.5Mn1.5O4, magnetic properties, crystal structures, first-principles calculations

中图分类号:  (Lithium-ion batteries)

  • 82.47.Aa
31.15.A- (Ab initio calculations) 71.20.-b (Electron density of states and band structure of crystalline solids)