Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Ga+, In+ and Tl+ Impurities in Alkali Halide Crystals: Distortion Trends   A computational study of the doping of alkali halide crystals (AX: A = Na, K;
X = Cl, Br) by ns2 cations (Ga+, In+ and Tl+) is presented. Active clusters of
increasing size (from 33 to 177 ions) are considered in order to deal with the
large scale distortions induced by the substitutional impurities. Those
clusters are embedded in accurate quantum environments representing the
surrounding crystalline lattice. The convergence of the distortion results with
the size of the active cluster is analyced for some selected impurity systems.
The most important conclusion from this study is that distortions along the
(100) and (110) crystallographic directions are not independent. Once a
reliable cluster model is found, distortion trends as a function of impurity,
alkali cation and halide anion are identified and discussed. These trends may
be useful when analycing other cation impurities in similar host lattices.

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The categories of this paper are: nlin
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The categories of this paper are: hep-lat
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The categories of this paper are: q-bio
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The categories of this paper are: nucl-th
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The categories of this paper are: cs
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The categories of this paper are: astro-ph
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The categories of this paper are: patt-sol
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The categories of this paper are: mtrl-th
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The categories of this paper are: physics
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The categories of this paper are: q-fin
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The categories of this paper are: cmp-lg
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The categories of this paper are: hep-ph
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The categories of this paper are: chao-dyn
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The categories of this paper are: stat
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The categories of this paper are: atom-ph
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The categories of this paper are: eess