Divalent-dopant criterion for the suppression of Jahn-Teller distortion in Mn oxides: First-principles calculations and x-ray absorption spectroscopy measurements for Co in LiMnO2

R Prasad, R Benedek, A J Kropf, C S Johnson, A D Robertson, Peter Bruce, FRS, M M Thackeray

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)

Abstract

Co doping on the Mn sublattice of layered LiMnO2 suppresses the Jahn-Teller-driven monoclinic distortion in favor of a layered rhombohedral structure. First-principles calculations (within the local-spin-density approximation-generalized-gradient approximation frame-work) using the VASP code, as well as x-ray absorption measurements, elucidate the effect of the Co doping on the atomic structure and the charge states of Mn and Co. The analogy between Li manganate and La manganite suggests that dopants of either system that are divalent in both the distorted antiferromagnetic phase and the symmetric ferromagnetic phase are most effective in suppressing the cooperative Jahn-Teller distortion.

Original languageEnglish
Article number012101
Number of pages4
JournalPhysical Review. B, Condensed matter and materials physics
Volume68
Issue number1
Publication statusPublished - 1 Jul 2003

Keywords

  • RECHARGEABLE LITHIUM BATTERIES
  • DOUBLE-EXCHANGE FERROMAGNETISM
  • TOTAL-ENERGY CALCULATIONS
  • WAVE BASIS-SET
  • INTERCALATION COMPOUNDS
  • LAYERED LIMNO2
  • ION-EXCHANGE
  • AB-INITIO
  • ELECTRODE MATERIALS
  • MAGNETIC-PROPERTIES

Fingerprint

Dive into the research topics of 'Divalent-dopant criterion for the suppression of Jahn-Teller distortion in Mn oxides: First-principles calculations and x-ray absorption spectroscopy measurements for Co in LiMnO2'. Together they form a unique fingerprint.

Cite this