Interstitial lithium doping in SrTiO₃

Strontium titanate (SrTiO3) has received much attention due to its wide range of potential applications, including in electrochemical devices such as solid oxide fuel cells and capacitors. The stability safety features SrTiO3 led the development promising electrodes for Li-ion batteries. Here, we use density functional theory simulations examine incorporation lithium from gas-phase bulk forms. results show that a single Li atom is thermodynamically stable with respect slightly unfavorable compared bulk. Multiple up six also considered, exoergic both Charge analysis confirmed presence Li+ ions lattice. turns insulating nature into metallic non-magnetic magnetic. Lithium facilitates formation Sr, Ti, O vacancies. loss Li2O exoergic, suggesting oxygen vacancy mediated self-diffusion will be promoted.