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

Wei, Y. J.; Xu, X. G.; Wang, C. Z.; Li, C.; Chen, G.; Wu, F.
September 2003
Applied Physics Letters;9/1/2003, Vol. 83 Issue 9, p1791
Academic Journal
Mössbauer 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, ΔE(b[sub 1g]-a[sub 1g]) and ΔE(b[sub 2g]-e[sub g]), characterize the strength of the Jahn–Teller effect in the crystal. A relationship between the Mössbauer quardrupole splitting and the energy gaps was established, based on which both ΔE(b[sub 1g]-a[sub 1g]) and ΔE(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 ΔE(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 ΔE(b[sub 1g]-a[sub 1g]), which is about 0.36 eV. The Mössbauer quardrupole splitting characterizes Jahn–Teller distortion and its effect on the fine structure of Mn 3d bands. © 2003 American Institute of Physics.


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