Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Electronic structure, metamagnetism and thermopower of LaSiFe$_{12}$ and
  interstitially doped LaSiFe$_{12}$   We present a systematic investigation of the effect of H, B, C, and N
interstitials on the electronic, lattice and magnetic properties of
La(Fe,Si)$_{13}$ using density functional theory. The parent LaSiFe$_{12}$
alloy has a shallow, double-well free energy function that is the basis of
itinerant metamagnetism. On increasing the dopant concentration, the resulting
lattice expansion causes an initial increase in magnetisation for all
interstitials that is only maintained at higher levels of doping in the case of
hydrogen. Strong s-p band hybridisation occurs at high B,C and N
concentrations. We thus find that the electronic effects of hydrogen doping are
much less pronounced than those of other interstitials, and result in the
double-well structure of the free energy function being least sensitive to the
amount of hydrogen. This microscopic picture accounts for the vanishing first
order nature of the transition by B,C, and N dopants as observed
experimentally. We use our calculated electronic density of states for
LaSiFe$_{12}$ and the hydrogenated alloy to infer changes in magneto-elastic
coupling and in phonon entropy on heating through $T_C$ by calculating the
fermionic entropy due to the itinerant electrons. Lastly, we predict the
electron thermopower in a spin-mixing, high temperature limit and compare our
findings to recent literature data.

1
The categories of this paper are: cs
36
The categories of this paper are: cmp-lg
32
The categories of this paper are: atom-ph
31
The categories of this paper are: ao-sci
20
The categories of this paper are: acc-phys
26
The categories of this paper are: bayes-an
34
The categories of this paper are: chem-ph
21
The categories of this paper are: adap-org
30
The categories of this paper are: q-alg
10
The categories of this paper are: q-bio
9
The categories of this paper are: nlin
6
The categories of this paper are: astro-ph
19
The categories of this paper are: eess
16
The categories of this paper are: stat
24
The categories of this paper are: dg-ga
27
The categories of this paper are: comp-gas