Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First-principles calculations of the magnetic properties of (Cd,Mn)Te
  nanocrystals   We investigate the electronic and magnetic properties of Mn-doped CdTe
nanocrystals (NCs) with 2 nm in diameter which can be experimentally
synthesized with Mn atoms inside. Using the density-functional theory, we
consider two doping cases: NCs containing one or two Mn impurities. Although
the Mn d peaks carry five up electrons in the dot, the local magnetic moment on
the Mn site is 4.65 mu_B. It is smaller than 5 mu_B because of the sp-d
hybridization between the localized 3d electrons of the Mn atoms and the s- and
p-type valence states of the host compound. The sp-d hybridization induces
small magnetic moments on the Mnnearest- neighbor Te sites, antiparallel to the
Mn moment affecting the p-type valence states of the undoped dot, as usual for
a kinetic-mediated exchange magnetic coupling. Furthermore, we calculate the
parameters standing for the sp-d exchange interactions. Conduction N0\alpha and
valence N0\beta are close to the experimental bulk values when the Mn
impurities occupy bulklike NCs' central positions, and they tend to zero close
to the surface. This behavior is further explained by an analysis of
valence-band-edge states showing that symmetry breaking splits the states and
in consequence reduces the exchange. For two Mn atoms in several positions, the
valence edge states show a further departure from an interpretation based in a
perturbative treatment. We also calculate the d-d exchange interactions |Jdd|
between Mn spins. The largest |Jdd| value is also for Mn atoms on bulklike
central sites; in comparison with the experimental d-d exchange constant in
bulk Cd0.95Mn0.05Te, it is four times smaller.

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The categories of this paper are: econ
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The categories of this paper are: hep-th
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The categories of this paper are: astro-ph
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The categories of this paper are: nlin
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The categories of this paper are: adap-org
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The categories of this paper are: mtrl-th
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The categories of this paper are: solv-int
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The categories of this paper are: dg-ga
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The categories of this paper are: q-bio
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The categories of this paper are: ao-sci
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The categories of this paper are: alg-geom
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The categories of this paper are: patt-sol
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The categories of this paper are: nucl-th
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The categories of this paper are: atom-ph
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The categories of this paper are: acc-phys
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The categories of this paper are: chem-ph