Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Suppression of Jahn-Teller distortion by chromium and magnesium doping
  in spinel LiMn2O4: A first-principles study using GGA and GGA+U   The effect of doping spinel LiMn2O4 with chromium and magnesium has been
studied using the first-principles spin density functional theory within GGA
(generalized gradient approximation) and GGA+U. We find that GGA and GGA+U give
different ground states for pristine LiMn2O4 and same ground state for doped
systems. For LiMn2O4 the body centered tetragonal phase was found to be the
ground state structure using GGA and face centered orthorhombic using GGA+U,
while for LiM0.5Mn1.5O4 (M= Cr or Mg) it was base centered monoclinic and for
LiMMnO4 (M= Cr or Mg) it was body centered orthorhombic in both GGA and GGA+U.
We find that GGA predicts the pristine LiMn2O4 to be metallic while GGA+U
predicts it to be the insulating which is in accordance with the experimental
observations. For doped spinels, GGA predicts the ground state to be half
metallic while GGA+U predicts it to be insulating or metallic depending on the
doping concentration. GGA+U predicts insulator-metal-insulator transition as a
function of doping in case of Cr and in case of Mg the ground state is found to
go from insulating to a half metallic state as a function of doping. Analysis
of the charge density and the density of states suggest a charge transfer from
the dopants to the neighboring oxygen atoms and manganese atoms. We have
calculated the Jahn-Teller active mode displacement Q3 for doped compounds
using GGA and GGA+U. The bond lengths calculated from GGA+U are found to be in
better agreement with the experimental bond lengths. Based on the bond lengths
of metal and oxygen, we have also estimated the average oxidation states of the
dopants.

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The categories of this paper are: hep-ex
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The categories of this paper are: math-ph
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The categories of this paper are: econ
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The categories of this paper are: q-fin
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The categories of this paper are: cs
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The categories of this paper are: atom-ph
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The categories of this paper are: nlin
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The categories of this paper are: bayes-an
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The categories of this paper are: acc-phys
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The categories of this paper are: physics
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The categories of this paper are: gr-qc
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The categories of this paper are: plasm-ph
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The categories of this paper are: hep-th
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The categories of this paper are: chem-ph
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The categories of this paper are: ao-sci
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The categories of this paper are: supr-con