Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Doping effect and Li-ion conduction mechanism of ALi6XO6 (A = K or Rb,
  and X = pentavalent): A first-principles study   Recent theoretical and experimental evaluations demonstrated that KLi6TaO6 is
a good Li-ion conductor. In this study, the energetics and detailed mechanism
of Li-ion migration, relevant to the point defects of KLi6TaO6, were analyzed
by performing first-principles calculations. The defect formation energy for a
Li vacancy was found to be lower than that for a substitutional defect, which
could hinder the achievement of a Li-excess condition, and the interactions
between substitutional defects and interstitial Li could raise the migration
energy barrier of interstitial Li. These results indicate the limiting factors
for achieving high Li-ion conductivity in this material. Based on the insights
gained from the investigations on KLi6TaO6, isostructural materials of the form
ALi6XO6, with various combinations of constituent elements A and X, were each
screened on the basis of high stability and low Li-ion migration energy. Twelve
structures of the form (A = K or Rb)Li6XO6 were suggested, of which X was
pentavalent. Among them, (K or Rb)Li6VO6 and (K or Rb)Li6BiO6 exhibited low
energies for the formation of substitutional defects, which was sufficient to
achieve Li-excess. Sn-doped KLi6VO6 and KLi6BiO6 were evaluated using
first-principles molecular dynamics, and their Li-ion conductivities at room
temperature were comparable with those of garnet-type Li-ion conductors.

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The categories of this paper are: astro-ph
24
The categories of this paper are: dg-ga
17
The categories of this paper are: q-fin
16
The categories of this paper are: stat
33
The categories of this paper are: plasm-ph
30
The categories of this paper are: q-alg
2
The categories of this paper are: math
7
The categories of this paper are: hep-th
0
The categories of this paper are: hep-ph
20
The categories of this paper are: acc-phys
29
The categories of this paper are: funct-an
37
The categories of this paper are: supr-con
1
The categories of this paper are: cs
34
The categories of this paper are: chem-ph
9
The categories of this paper are: nlin
23
The categories of this paper are: solv-int