Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Ab initio approach of the hydrogen insertion effects on the magnetic
  properties of $ {\bf ScFe_2} $   The electronic and magnetic structures of $ {\rm ScFe_2} $ and of its
dihydride $ {\rm ScFe_2H_2} $ are self-consistently calculated within the
density functional theory (DFT) using the all electron augmented spherical wave
(ASW) method with the local spin density approximation (LSDA) for treating
effects of exchange and correlation. The results of the enhancement of the
magnetization upon hydrogen insertion are assessed within an analysis of the
chemical bonding properties from which we suggest that both hydrogen bond with
iron and cell expansion effects play a role in the change of the magnitude of
magnetization. In agreement with average experimental findings for both the
intermetallic system and its dihydride, the calculated Fermi contact terms
$H_{FC}$ of the $^{57}$Fe M\"ossbauer spectroscopy for hyperfine field, at the
two iron sites, exhibit an original inversion for the order of magnitudes upon
hydriding.

25
The categories of this paper are: patt-sol
3
The categories of this paper are: physics
10
The categories of this paper are: q-bio
21
The categories of this paper are: adap-org
24
The categories of this paper are: dg-ga
2
The categories of this paper are: math
26
The categories of this paper are: bayes-an
8
The categories of this paper are: hep-ex
17
The categories of this paper are: q-fin
32
The categories of this paper are: atom-ph
12
The categories of this paper are: nucl-th
23
The categories of this paper are: solv-int
13
The categories of this paper are: quant-ph
34
The categories of this paper are: chem-ph
31
The categories of this paper are: ao-sci
11
The categories of this paper are: hep-lat