Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Transition Metal and Vacancy Defect Complexes in Phosphorene: A
  Spintronic Perspective   Inducing magnetic moment in otherwise nonmagnetic two-dimensional
semiconducting materials is the key first step to design spintronic materials.
Here, we study the absorption of transition-metals on pristine and defected
single-layer phosphorene, within density functional theory. We predict that
increased transition-metal diffusivity on pristine phosphorene would hinder any
possibility of controlled magnetism, and thus any application. In contrast, the
point-defects will anchor metals, and exponentially reduce the diffusivity.
Similar to other two-dimensional materials, metals bind strongly on both
pristine and defected phosphorene, and we provide a microscopic description of
bonding, which explain the qualitative trend with increasing number of valence
electrons. We further argue that the divacancy complex is imperative in any
practical purpose due to their increased thermodynamic stability over
monovacancy. For most cases, the defect-transition metal complexes retain the
intrinsic semiconduction properties, and also induce a local magnetic moment
with large exchange-splitting and spin-flip energies, which are necessary for
spintronic applications. Specifically, the V/Mn/Fe absorbed at the divacancy
have tremendous promise in this regard. Further, we provide a simple
microscopic model to describe the local moment formation in these transition
metal and defect complexes.

9
The categories of this paper are: nlin
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The categories of this paper are: stat
15
The categories of this paper are: nucl-ex
2
The categories of this paper are: math
10
The categories of this paper are: q-bio
34
The categories of this paper are: chem-ph
7
The categories of this paper are: hep-th
27
The categories of this paper are: comp-gas
14
The categories of this paper are: math-ph
18
The categories of this paper are: econ
35
The categories of this paper are: mtrl-th
30
The categories of this paper are: q-alg
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The categories of this paper are: quant-ph
29
The categories of this paper are: funct-an
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The categories of this paper are: astro-ph
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The categories of this paper are: dg-ga