Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First-Principles study of vibrational and non-collinear magnetic
  properties of the perovskite to post-perovskite pressure transition of NaMnF3   We performed a first-principles study of the structural, vibrational,
electronic and magnetic properties of NaMnF3 under applied isotropic pressure.
We found that NaMnF3 undergoes a reconstructive phase transition at 8 GPa from
the Pnma distorted perovskite structure toward the Cmcm post-perovskite
structure. This is confirmed by a sudden change of the Mn-F-Mn bondings where
the crystal goes from corner shared octahedra in the Pnma phase to edge shared
octahedra in the Cmcm phase. The magnetic ordering also changes from a G-type
antiferromagnetic ordering in the Pnma phase to a C-type antiferromagnetic
ordering in the Cmcm phase. Interestingly, we found that the high-spin
d-orbital filling is kept at the phase transition which has never been observed
in the known magnetic post-perovskite structures. We also found a highly
non-collinear magnetic ordering in the Cmcm post-perovskite phase that drives a
large ferromagnetic canting of the spins. We discuss the validity of these
results with respect to the U and J parameter of the GGA+U exchange correlation
functional used in our study and conclude that large spin canting is a
promising property of the post-perovskite fluoride compounds.

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The categories of this paper are: stat
11
The categories of this paper are: hep-lat
7
The categories of this paper are: hep-th
0
The categories of this paper are: hep-ph
12
The categories of this paper are: nucl-th
28
The categories of this paper are: alg-geom
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The categories of this paper are: nucl-ex
20
The categories of this paper are: acc-phys
18
The categories of this paper are: econ
33
The categories of this paper are: plasm-ph
29
The categories of this paper are: funct-an
25
The categories of this paper are: patt-sol
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The categories of this paper are: solv-int
1
The categories of this paper are: cs
10
The categories of this paper are: q-bio
19
The categories of this paper are: eess