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.

Defect physics in complex energy materials

https://iopscience.iop.org/article/10.1088/1361-648X/aacb05/pdf

Defect physics in complex energy materials.

In this letter we report the stress-induced Mn charge-ordering process in the LiMn2O4 spinel, evidenced by the lattice strain evolutions due to the Jahn–Teller effects. In situ neutron diffraction reveals the initial stage of this process at low stress, indicating the eg electron localization at the preferential Mn sites during the early phase transition as an underlying charge-ordering mechanism in the charge-frustrated LiMn2O4. The initial stage of this transition exhibits as a progressive lattice and charge evolution, without showing a first-order behavior.

https://www.tandfonline.com/doi/pdf/10.1080/21663831.2016.1197858

Stress-induced charge-ordering process in LiMn2O4

Interrelationship among Li+ diffusion, Charge, and Magnetism for 7LiMn2O4 and 7Li1.1Mn1.9O4 -Elastic, inelastic, and quasielastic neutron scattering- | NIST

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Interrelationship among Li+ diffusion, Charge, and Magnetism for 7LiMn2O4 and 7Li1.1Mn1.9O4 -Elastic, inelastic, and quasielastic neutron scattering- | NIST