First-principles Study of Magnetism and Electronic Structure of LixFePO4  

Authors

  • Odkhuu D Department of Physics and Energy Harvest-Storage Research Center, University of Ulsan
  • Tsevelmaa T Department of Physics and Energy Harvest-Storage Research Center, University of Ulsan
  • Tsogbadrakh N Физикийн тэнхим, МУИС
  • Hong S. C. Department of Physics and Energy Harvest-Storage Research Center, University of Ulsan

DOI:

https://doi.org/10.22353/physics.v17i362.682

Keywords:

LixFePO4,, First-principles, Magnetism, Magnetocrystalline anisotropy, Band structure, Density of states

Abstract

LiFePO4 have attracted a great interest as a cathode material for Li rechargeable batteries. In this study we evaluated the
magnetism emphasizing on magnetization axes and electronic structures of the olivine phases of LixFePO4 (0 x 1) by
means of density-functional theory. We show that the insertion/extraction of lithium affects slightly the magnetic moment of
Fe, but the spin orientations in antiferromagnetic ground state are found to be noteworthy. The easy magnetization axis of
FePO4 is along [010], whereas it is on [001] for LiFePO4, in consistent with an experiment. The use of exchange-correlation
U parameter in the electronic structure calculations describes well the observed insulating characters of FePO4 and LiFePO4.

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Published

2022-03-13

How to Cite

D, O., T, T., N, T., & S. C., . H. (2022). First-principles Study of Magnetism and Electronic Structure of LixFePO4  . Scientific Transaction of the National University of Mongolia. Physics, 17(362), 30–37. https://doi.org/10.22353/physics.v17i362.682

Issue

Vol. 17 No. 362 (2012): Физик

Section

Research article

License

Copyright (c) 2022 Физик сэтгүүл

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