Ab initio calculations of lithium titanates related to anodes of lithium-ion batteries

SEBASTIAN AMAYA RONCANCIO; LUIS REINAUDI; SUSANA CHAUQUE; FABIANA Y. OLIVA; OSVALDO CÁMARA; EZEQUIEL P. M. LEIVA; M. CECILIA GIMENEZ

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

PERGAMON-ELSEVIER SCIENCE LTD

Lugar: Amsterdam; Año: 2020 vol. 141

0022-3697

e perform ab initio calculations, within the density functionaltheory framework, of dierent lithium titanate compounds. In partic-ular, Li4Ti5O12 (whose lithiated form is Li7Ti5O12) can be used as ananode in Li-ion batteries. Because of the complexity of the structuresof these compounds, the related compounds LiTi2O4 and Li2Ti2O4are analyzed in the rst stage of this work. In a later stage, the Tiatoms in these compounds are systematically replaced by Li atoms atthe corresponding crystallographic sites to build the structure of thecompound of interest. Analysis of the chemical potential allows usto determine the regions of relative stability of each of the intermedi-ate structures obtained by means of the aforementioned replacements.Additionally, experimental structures are reported and Li+ diusionvelocities are calculated.