Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Spinney: post-processing of first-principles calculations of point
  defects in semiconductors with Python   Understanding and predicting the thermodynamic properties of point defects in
semiconductors and insulators would greatly aid in the design of novel
materials and allow tuning the properties of existing ones. As a matter of
fact, first-principles calculations based on density functional theory (DFT)
and the supercell approach have become a standard tool for the study of point
defects in solids. However, in the dilute limit, of most interest for the
design of novel semiconductor materials, the raw DFT calculations require an
extensive post-processing. Spinney is an open-source Python package developed
with the aim of processing first-principles calculations to obtain several
quantities of interest, such as the chemical potential limits that assure the
thermodynamic stability of the defectladen system, defect charge transition
levels, defect formation energies, including electrostatic corrections for
finite-size effects, and defect and carrier concentrations. In this paper we
demonstrate the capabilities of the Spinney code using c-BN, Mg-doped GaN, TiO2
and ZnO as examples.

14
The categories of this paper are: math-ph
16
The categories of this paper are: stat
20
The categories of this paper are: acc-phys
24
The categories of this paper are: dg-ga
32
The categories of this paper are: atom-ph
19
The categories of this paper are: eess
30
The categories of this paper are: q-alg
37
The categories of this paper are: supr-con
7
The categories of this paper are: hep-th
29
The categories of this paper are: funct-an
26
The categories of this paper are: bayes-an
31
The categories of this paper are: ao-sci
21
The categories of this paper are: adap-org
13
The categories of this paper are: quant-ph
0
The categories of this paper are: hep-ph
11
The categories of this paper are: hep-lat