Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First-principles and semi-empirical calculations for bound hole polarons
  in KNbO3   The ab initio linear muffin-tin-orbital (LMTO) formalism and the
semi-empirical method of the Intermediate Neglect of the Differential Overlap
(INDO) based on the Hartree-Fock formalism are combined for the study of the
hole polarons (a hole trapped nearby the cation vacancy) in a cubic phase of
KNbO3 perovskite crystals. The 40-atom and 320-atom supercells were used,
respectively. We predict existence of both, one-site and two-site (molecular)
polarons with close optical absorption energies (0.9 eV and 0.95 eV). The
relevant experimental data are discussed.

9
The categories of this paper are: nlin
23
The categories of this paper are: solv-int
29
The categories of this paper are: funct-an
27
The categories of this paper are: comp-gas
17
The categories of this paper are: q-fin
3
The categories of this paper are: physics
6
The categories of this paper are: astro-ph
25
The categories of this paper are: patt-sol
15
The categories of this paper are: nucl-ex
13
The categories of this paper are: quant-ph
37
The categories of this paper are: supr-con
36
The categories of this paper are: cmp-lg
24
The categories of this paper are: dg-ga
31
The categories of this paper are: ao-sci
21
The categories of this paper are: adap-org
12
The categories of this paper are: nucl-th