Ab initio studies of structural and electronic properties of Li4Ti5O12 spinel

• DOI: 10.1016/j.elecom.2007.01.013
• Publication Date: 2007-01-13T17:20:02Z
• Authors: C.Y. Ouyang; Z.Y. Zhong; M.S. Lei
• Keywords: 02 engineering and technology; 0210 nano-technology; 7. Clean energy

Abstract Structural and electronic properties of Li 4 Ti 5 O 12 spinel are studied from density functional theory based first principles calculations. Differences on these properties between delithiated state Li 4 Ti 5 O 12 and lithiated state Li 7 Ti 5 O 12 are compared. The optimized lattice constant of Li 4 Ti 5 O 12 is 8.619 A, which is even a little larger (0.2%) than 8.604 A of the lithiated state Li 7 Ti 5 O 12 . The arrangement of the Li and Ti atoms at the 16d sites of the spinel structure is also investigated in a cubic unit cell. Large 1 × 1 × 3 supercell models are constructed and used to calculate the total energy and electronic structure. The average intercalation potential is also calculated, with metallic lithium as reference.