The advancement of rechargeable batteries for electronic devices requires continuous
development of innovative materials for anodes, cathodes, and electrolytes. Li5GaO4 stands
out as a promising electrode material for lithium-ion batteries, demonstrating swift Li-ion
conductivity. Employing sophisticated computational simulation techniques based on
classical potentials, we investigate the defect, diffusion, and dopant characteristics of Li5GaO4.
Our simulations reveal that the Li Frenkel defect process possesses a minimum energy of 1.00
eV, while the Li-Ga anti-site isolated defect exhibits higher energy. The Li-Ga anti-site
cluster defect is favored over the Li-Ga anti-site isolated defect due to an exothermic binding
of isolated defects forming a cluster (−2.28 eV). The projected long-range Li diffusion
pathway aligns along the c-axis, featuring an activation energy of 0.42 eV. Notably, Na and
Al emerge as the most promising isovalent dopants for the Li and Ge sites, respectively, with
solution energies of −0.92 eV and 3.62 eV. Furthermore, the introduction of Si doping on the
Ga site facilitates the formation of Li vacancies. This study offers crucial insights into the
design of advanced materials, improving the capacity and performance of lithium-ion
batteries, particularly addressing challenges associated with liquid electrolytes by utilizing
solid electrolytes.