Corpus ID: 209531835

Mobile Small Polarons Explain Conductivity in Lithium Titanium Oxide Battery Electrodes.

  title={Mobile Small Polarons Explain Conductivity in Lithium Titanium Oxide Battery Electrodes.},
  author={Matthias Kick and Cristina Grosu and Markus Schuderer and Christoph Scheurer and Harald Oberhofer},
  journal={arXiv: Materials Science},
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low intrinsic electronic conductivity. Introducing oxygen vacancies can be one method to overcome this drawback, possibly by altering the charge carrier transport mechanism. We use Hubbard corrected density-functional theory (DFT+U) to show that polaronic states… Expand

Figures and Tables from this paper


One-Step Synthesis of Highly Oxygen-Deficient Lithium Titanate Oxide with Conformal Amorphous Carbon Coating as Anode Material for Lithium Ion Batteries
The lithium titanate defect spinel, Li4Ti5O12 (LTO), is a promising “zero-strain” anode material for lithium-ion batteries in cycling-demanding applications. However, the low-rate capability limitsExpand
Oxygen vacancy origin of the surface band-gap state of TiO2(110).
This work uses electron bombardment to vary the O{b} vac density while monitoring the band-gap state with photoemission spectroscopy and shows that O{ b} vac make the dominant contribution to the photoemissions peak and that its magnitude is directly proportional to the O}b vac density. Expand
Distribution of Ti3+ Surface Sites in Reduced TiO2
We describe a DFT + U study of the (110) rutile surface with oxygen vacancies (Ov's). Oxygen vacancies leave behind two excess unpaired electrons per Ov, leading formally to the formation of two Ti3+Expand
Blue hydrogenated lithium titanate as a high-rate anode material for lithium-ion batteries
Blue hydrogenated lithium titanate (LTO) was prepared by treating industrial grade white LTO at 500 °C under a 40 bar H2 atmosphere. This process improves the Li-ion diffusivity and electronicExpand
Charge Transport in Molecular Materials: An Assessment of Computational Methods.
This review article aims at providing a compendium of the available methods, their theoretical foundations, and their ranges of validity for organic molecular crystals, and illustrates these through applications found in the literature. Expand
Band theory and Mott insulators: Hubbard U instead of Stoner I.
A form for the exchange-correlation potential in local-density band theory, appropriate for Mott insulators, and finds that all late-3d-transition-metal monoxides, as well as the parent compounds of the high-${\mathit{T}$ compounds, are large-gap magnetic insulators of the charge-transfer type. Expand
The surface science of titanium dioxide
Abstract Titanium dioxide is the most investigated single-crystalline system in the surface science of metal oxides, and the literature on rutile (1 1 0), (1 0 0), (0 0 1), and anatase surfaces isExpand
Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital Framework.
This work implemented the popular Hubbard density-functional theory + U (DFT+U) method in its spherically averaged form in the all-electron, full-potential DFT code FHI-aims, and finds that multiple localized radial basis functions of the same angular momentum can lead to highly erroneous predictions of ground-state properties. Expand
Density functional application to strongly correlated electron systems
Abstract The local spin density approximation plus onsite Coulomb repulsion approach (LSDA+U) to density functional theory is carefully reanalyzed. Its possible link to single-particle Green'sExpand
Occupation matrix control of d- and f-electron localisations using DFT + U.
This study details the use of an occupation matrix control methodology for simulating localised d and f states with a plane-wave DFT + U approach which allows the user to control both the site and orbital localisation. Expand