Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A Generic Slater-Koster Description of the Electronic Structure of
  Centrosymmetric Halide Perovskites   The halide perovskites have truly emerged as efficient optoelectronic
materials and show the promise of exhibiting nontrivial topological phases.
Since the bandgap is the deterministic factor for these quantum phases, here we
present a comprehensive electronic structure study using first-principle
methods by considering nine inorganic halide perovskites CsBX$_3$ (B = Ge, Sn,
Pb; X = Cl, Br, I) in their three structural polymorphs (cubic, tetragonal and
orthorhombic). A series of exchange-correlations (XC) functionals are examined
towards accurate estimation of the bandgap. Furthermore, while thirteen
orbitals are active in constructing the valence and conduction band spectrum,
here we establish that a four orbital based minimal basis set is sufficient to
build the Slater-Koster tight-binding model (SK-TB), which is capable of
reproducing the bulk and surface electronic structure in the vicinity of the
Fermi level. Therefore, like the Wannier based TB model, the presented SK-TB
model can also be considered as an efficient tool to examine the bulk and
surface electronic structure of halide family of compounds. As estimated by
comparing the model study and DFT band structure, the dominant electron
coupling strengths are found to be nearly independent of XC functionals, which
further establishes the utility of the SK-TB model.

11
The categories of this paper are: hep-lat
30
The categories of this paper are: q-alg
12
The categories of this paper are: nucl-th
19
The categories of this paper are: eess
29
The categories of this paper are: funct-an
6
The categories of this paper are: astro-ph
26
The categories of this paper are: bayes-an
5
The categories of this paper are: gr-qc
20
The categories of this paper are: acc-phys
37
The categories of this paper are: supr-con
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
35
The categories of this paper are: mtrl-th
21
The categories of this paper are: adap-org