TITLE

# Electronic structure of cubic Li(Fe[sub 0.1]Mn[sub 1.9])O[sub 4] studied with MÃ¶ssbauer spectroscopy and first-principles calculation

AUTHOR(S)
Wei, Y. J.; Xu, X. G.; Wang, C. Z.; Li, C.; Chen, G.; Wu, F.
PUB. DATE
September 2003
SOURCE
Applied Physics Letters;9/1/2003, Vol. 83 Issue 9, p1791
SOURCE TYPE
DOC. TYPE
Article
ABSTRACT
MÃ¶ssbauer spectrum was collected in Fe[sup 3+] doped cubic LiMn[sub 2]O[sub 4] (LiFe[sub 0.1]Mn[sub 1.9]O[sub 4]) by using [sup 57]Fe as the radiation source. In the model of the crystal-field theory, the energy gaps between different d orbitals, Î”E(b[sub 1g]-a[sub 1g]) and Î”E(b[sub 2g]-e[sub g]), characterize the strength of the Jahnâ€“Teller effect in the crystal. A relationship between the MÃ¶ssbauer quardrupole splitting and the energy gaps was established, based on which both Î”E(b[sub 1g]-a[sub 1g]) and Î”E(b[sub 2g]-e[sub g]) of the [MnO[sub 6]] octahedron in LiFe[sub 0.1]Mn[sub 1.9]O[sub 4] are estimated to be about 0.41 and 0.30 eV, respectively. Electronic structure of LiMn[sub 2]O[sub 4] was studied theoretically via ab initio calculation based on the density-functional theory. Calculation shows that a gap about 0.28 eV between the filled Mn d bands is equivalent to Î”E(b[sub 2g]-e[sub g]). It also shows that the first unoccupied states are dominated by Mn 3d contribution essentially from both a[sub 1g] and b[sub 1g] of Mn d states. Distance between the two peaks in the first unoccupied band was used to calculate Î”E(b[sub 1g]-a[sub 1g]), which is about 0.36 eV. The MÃ¶ssbauer quardrupole splitting characterizes Jahnâ€“Teller distortion and its effect on the fine structure of Mn 3d bands. Â© 2003 American Institute of Physics.
ACCESSION #
10665019

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