Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Simulation of NMR Fermi contact shifts for Lithium battery materials:
  the need of an efficient hybrid functional approach   In the context of the development of NMR Fermi contact shift calculations for
assisting structural characterization of battery materials, we propose an
accurate, efficient, and robust approach based on the use of an all electron
method. The full-potential linearized augmented plane wave method, as
implemented in the WIEN2k code, is coupled with the use of hybrid functionals
for the evaluation of hyperfine field quantities. The WIEN2k code is able to
fully relax relativistic core states and uses an autoadaptive basis set that is
highly accurate for the determination of the hyperfine field. Furthermore, the
way hybrid functional approaches are implemented offers the possibility to use
them at no additional computational cost. In this paper, NMR Fermi contact
shifts for lithium are studied in different classes of paramagnetic materials
that present an interest in the field of Li-ion batteries: olivine LiMPO4 (M =
Mn, Fe, Co, Ni), anti-NASICON type Li3M2(PO4)3 (M = Fe, V), and
antifluorite-type Li6CoO4. Making use of the possibility to apply partial
hybrid functionals either only on the magnetic atom or also on the anionic
species, we evidence the role played by oxygen atoms on polarisation
mechanisms. Our method is quite general for an application on various types of
materials.

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The categories of this paper are: nucl-th
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The categories of this paper are: atom-ph
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The categories of this paper are: astro-ph
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The categories of this paper are: alg-geom
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The categories of this paper are: q-alg
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The categories of this paper are: supr-con
1
The categories of this paper are: cs
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The categories of this paper are: bayes-an
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The categories of this paper are: econ
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The categories of this paper are: dg-ga
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The categories of this paper are: q-fin
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The categories of this paper are: plasm-ph
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The categories of this paper are: eess
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The categories of this paper are: math-ph
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The categories of this paper are: nucl-ex
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The categories of this paper are: adap-org