Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Band offset determination of the GaAs/GaAsN interface using the DFT
  method   The GaAs/GaAsN interface band offset is calculated from first principles. The
electrostatic potential at the core regions of the atoms is used to estimate
the interface potential and align the band structures obtained from respective
bulk calculations. First, it is shown that the present method performs well on
the well-known conventional/conventional AlAs/GaAs (001) superlattice system.
Then the method is applied to a more challenging nonconventional/conventional
GaAsN/GaAs (001) system, and consequently type I band lineup and valence-band
offset of about 35 meV is obtained for nitrogen concentration of about 3 %, in
agreement with the recent experiments. We also investigate the effect of strain
on the band lineup. For the GaAsN layer longitudinally strained to the GaAs
lattice constant, the type II lineup with a nearly vanishing band offset is
found, suggesting that the anisotropic strain along the interface is the
principal cause for the often observed type I lineup.

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The categories of this paper are: hep-ex
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The categories of this paper are: gr-qc
27
The categories of this paper are: comp-gas
3
The categories of this paper are: physics
30
The categories of this paper are: q-alg
12
The categories of this paper are: nucl-th
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The categories of this paper are: quant-ph
6
The categories of this paper are: astro-ph
1
The categories of this paper are: cs
22
The categories of this paper are: chao-dyn
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The categories of this paper are: solv-int
37
The categories of this paper are: supr-con
24
The categories of this paper are: dg-ga
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The categories of this paper are: math
34
The categories of this paper are: chem-ph
18
The categories of this paper are: econ