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First principles study on Li deintercalation effect in orthorhombic LiMnO

Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, ISSN: 0021-4922, Vol: 40, Issue: 12, Page: 6878-6883
2001
  • 1
    Citations
  • 0
    Usage
  • 10
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    1
    • Citation Indexes
      1
  • Captures
    10

Article Description

Density functional electronic structure calculations for orthorhombic LiMnO have been carried out applying spin polarized generalized gradient approximation. Structural stability during the initial deintercalation process of Li ions is analyzed by total energy difference resulting from changing the Li concentration x of orthorhombic LiMnO at ferromagnetic and antiferromagnetic initial spin configurations. Here, valence electrons of intercalated Li atoms transfer not only to O sites but also to Mn sites forming a high-spin Mn-derived e (dx-y) orbital. The Jahn-Teller distortion effect and lattice parameter changes associated with the Li deintercalation process are analyzed.

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