First-principles calculations for the surface termination of Li2TiO3(001) surfaces

Thermodynamic Stabilities of Perfect and Vacancy-Defected Li2TiO3 (001) Surfaces From First-Principles Analyses

“…2. The corresponding band gap is 2.86 eV, which is reasonably consistent with the experimental value of 3.90 eV [53], as well as previous PBE value of 2.65 eV [20] and 3.20 eV [48]. The underestimation in band gap for most of semiconductors or insulators from PBE GGA calculations has been well-known and can have significant effects on excited-state properties but not the ground-state properties.…”

“…They attempted to interpret these observed patterns using the empirical-potential molecular dynamics (MD) simulations. In a separate work [20], Azuma et al performed first-principles density-functional-theory (DFT) calculations for the surface terminations of Li 2 TiO 3 (001). However, they only calculate a few terminations of stoichiometric Li 2 TiO 3 (001) surfaces, and therefore provide very limited information to describe the stability of a specific surface termination.…”

Trapping Hydrogen Atoms in Vacancies of Li2TiO3 Crystal: A First-Principles Study

“…Azuma et al determined that the most stable surface of the Li 2 TiO 3 crystal is the Li-terminated (001) surface through calculations and STM observations. 16,17 Moreover, the 1/3 Literminated (001) surface obtained by Jiang et al through firstprinciples calculations was consistent with the observations of STM. 18 Fang et al found by DFT calculations that the Sidoped Li 2 TiO 3 surface promoted the formation of T 2 O (Tritium oxide).…”