Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Defect physics in complex energy materials   Understanding the physics of structurally and chemically complex
transition-metal oxide and polyanionic materials such as those used for battery
electrodes is challenging, even at the level of pristine compounds. Yet these
materials are also prone to and their properties and performance are strongly
affected or even determined by crystallographic point defects. In this review,
we highlight recent advances in the study of defects and doping in such
materials using first-principles calculations. The emphasis is on describing a
theoretical and computational approach that has the ability to predict defect
landscapes under various synthesis conditions, provide guidelines for defect
characterization and defect-controlled synthesis, uncover the mechanisms for
electronic and ionic conduction and electrochemical extraction and
(re-)insertion, and provide an understanding of the effects of doping. Though
applied to battery materials here, the approach is general and applicable to
any materials in which the defect physics plays a role or drives the properties
of interest. Thus, this work is intended as an in-depth review of defect
physics in particular classes of materials, but also as a methodological
template for the understanding and design of complex functional materials.

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The categories of this paper are: mtrl-th
20
The categories of this paper are: acc-phys
14
The categories of this paper are: math-ph
28
The categories of this paper are: alg-geom
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The categories of this paper are: patt-sol
21
The categories of this paper are: adap-org
19
The categories of this paper are: eess
37
The categories of this paper are: supr-con
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The categories of this paper are: ao-sci
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The categories of this paper are: atom-ph
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The categories of this paper are: comp-gas
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The categories of this paper are: solv-int
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The categories of this paper are: q-fin
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The categories of this paper are: gr-qc
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The categories of this paper are: cmp-lg
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The categories of this paper are: chem-ph