Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First-principles theory of doping in layered oxide electrode materials   Doping lithium-ion battery electrode materials LiMO$_2$ (M = Co, Ni, Mn) with
impurities has been shown to be an effective way to optimize their
electrochemical properties. Here, we report a detailed first-principles study
of layered oxides LiCoO$_2$, LiNiO$_2$, and LiMnO$_2$ lightly doped with
transition-metal (Fe, Co, Ni, Mn) and non-transition-metal (Mg, Al) impurities
using hybrid-density-functional defect calculations. We find that the lattice
site preference is dependent on both the dopant's charge and spin states, which
are coupled strongly to the local lattice environment and can be affected by
the presence of co-dopant(s), and the relative abundance of the host compound's
constituting elements in the synthesis environment. On the basis of the
structure and energetics of the impurities and their complexes with intrinsic
point defects, we determine all possible low-energy impurity-related defect
complexes, thus providing defect models for further analyses of the materials.
From a materials modeling perspective, these lightly doped compounds also serve
as model systems for understanding the more complex, mixed-metal,
LiMO$_2$-based battery cathode materials.

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The categories of this paper are: econ
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The categories of this paper are: plasm-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: nucl-th
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The categories of this paper are: patt-sol
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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: nlin
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The categories of this paper are: adap-org
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The categories of this paper are: hep-ex
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The categories of this paper are: quant-ph
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The categories of this paper are: math
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The categories of this paper are: eess
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The categories of this paper are: cmp-lg
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The categories of this paper are: physics
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The categories of this paper are: dg-ga