First-principles calculation of the structural, electronic, dynamical, and thermodynamic properties of Li4TiO4

The compound Li4TiO4 (Tetralithium Titanium) has attracted widespread scholarly interest for its sharp nose about carbon dioxide and high lithium density in the atmosphere and tritium breeder materials. At present, the structural, electronic, dynamical and thermodynamic properties of Li4TiO4 are studied by means of density functional theory (DFT) and phonon lattice dynamics. The calculated structural parameters and available experimental measurements are corresponding to each other, with the deviation being less than 1.5%. The obtained electronic band structure and density of states manifest that Li4TiO4 is an insulator with the indirect gap of 4.23 eV. Furthermore, the vibrational properties of Li4TiO4 are investigated usi ng the linear-response method from ab initio calculation. The calculation of phonon spectrum cures, the Born effective charges, the longitudinal optical (LO)-transverse optical (TO) splitting and optical-modes (IR- and Raman-active) are achieved in the first place. Additionally, the thermodynamic properties (F, S, Cv and E) are firstly evaluated ground on the phonon dynamics contribution. The formation of this paper will benefit the characterization of Li4TiO4, which may be subservient to further experimental researches in some degree.