Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Molecular and all solid DFT studies of the magnetic and chemical bonding
  properties within KM[Cr(CN)$_6$] (M = V, Ni) complexes   A study at both the molecular and extended solid level in the framework DFT
is carried out for KM[Cr(CN)$_6$] (M = V, Ni). From molecular calculations, the
exchange parameters J are obtained, pointing to the expected magnetic ground
states, i.e., antiferromagnetic for M = V with J = -296.5 cm$^{-1}$ and
ferromagnetic for M = Ni with J = +40.5 cm$^{-1}$. From solid state
computations the same ground states and J magnitudes are confirmed from energy
differences. Furthermore an analysis of the site projected density of states
and of the chemical bonding is developed in which the cyanide ion linkage is
analyzed addressing some isomerism aspects.

32
The categories of this paper are: atom-ph
10
The categories of this paper are: q-bio
15
The categories of this paper are: nucl-ex
24
The categories of this paper are: dg-ga
12
The categories of this paper are: nucl-th
9
The categories of this paper are: nlin
29
The categories of this paper are: funct-an
0
The categories of this paper are: hep-ph
27
The categories of this paper are: comp-gas
16
The categories of this paper are: stat
2
The categories of this paper are: math
28
The categories of this paper are: alg-geom
6
The categories of this paper are: astro-ph
25
The categories of this paper are: patt-sol
19
The categories of this paper are: eess
22
The categories of this paper are: chao-dyn