Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Charge redistribution at Pd surfaces: ab initio grounds for
  tight-binding interatomic potentials   A simplified tight-binding description of the electronic structure is often
necessary for complex studies of surfaces of transition metal compounds. This
requires a self-consistent parametrization of the charge redistribution, which
is not obvious for late transition series elements (such as Pd, Cu, Au), for
which not only d but also s-p electrons have to be taken into account. We show
here, with the help of an ab initio FP-LMTO approach, that for these elements
the electronic charge is unchanged from bulk to the surface, not only per site
but also per orbital. This implies different level shifts for each orbital in
order to achieve this orbital neutrality rule. Our results invalidate any
neutrality rule which would allow charge redistribution between orbitals to
ensure a common rigid shift for all of them. Moreover, in the case of Pd, the
power law which governs the variation of band energy with respect to
coordination number, is found to differ significantly from the usual
tight-binding square root.

26
The categories of this paper are: bayes-an
27
The categories of this paper are: comp-gas
14
The categories of this paper are: math-ph
16
The categories of this paper are: stat
32
The categories of this paper are: atom-ph
37
The categories of this paper are: supr-con
3
The categories of this paper are: physics
30
The categories of this paper are: q-alg
23
The categories of this paper are: solv-int
9
The categories of this paper are: nlin
12
The categories of this paper are: nucl-th
15
The categories of this paper are: nucl-ex
24
The categories of this paper are: dg-ga
29
The categories of this paper are: funct-an
0
The categories of this paper are: hep-ph
6
The categories of this paper are: astro-ph