Featured properties of Li+-based battery anode: Li4Ti5O12

Thi Dieu Hien Nguyen, Hai Duong Pham, Shih Yang Lin, Ming Fa Lin

Research output: Contribution to journalArticle

Abstract

3D ternary Li4Ti5O12, a Li+-based battery anode, presents an unusual lattice symmetry (triclinic crystal), band structure, charge density, and density of states under first-principles calculations. It is a large direct-gap semiconductor with Edg ∼ 2.98 eV. The atom-dominated valence and conduction bands, the spatial charge distribution and the atom- and orbital-decomposed van Hove singularities are available for delicate identifications of multi-orbital hybridizations in Li-O and Ti-O bonds. The extremely non-uniform chemical environment, which induces very complicated hopping integrals, directly arises from the large bonding fluctuations and the highly anisotropic configurations. Also, the developed theoretical framework is very useful for fully understanding cathodes and electrolytes of oxide compounds.

Original languageEnglish
Pages (from-to)14071-14079
Number of pages9
JournalRSC Advances
Volume10
Issue number24
DOIs
Publication statusPublished - 2020 Apr 7

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

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