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 and safety features of SrTiO₃ led to the development of promising electrodes for Li-ion batteries. Here, we use density functional theory simulations to examine the incorporation of lithium from its gas-phase and bulk forms. The results show that a single Li atom is thermodynamically stable in bulk SrTiO₃ with respect to its gas-phase and slightly unfavorable compared to its bulk. Multiple Li incorporation up to six is also considered, and the incorporation is exoergic with respect to both gas-phase and bulk forms. Charge analysis confirmed the presence of Li⁺ ions in the lattice. Li incorporation turns the insulating nature of SrTiO₃ into metallic and non-magnetic into magnetic. Lithium incorporation facilitates the formation of Sr, Ti, and O vacancies. The loss of Li₂O is exoergic, suggesting that oxygen vacancy mediated self-diffusion will be promoted.

中文翻译：

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SrTiO3 中的间隙锂掺杂

钛酸锶 (SrTiO ₃ ) 因其广泛的潜在应用而备受关注，包括在固体氧化物燃料电池和电容器等电化学装置中。SrTiO ₃的稳定性和安全特性导致了有前途的锂离子电池电极的开发。在这里，我们使用密度泛函理论模拟来检查锂从其气相和本体形式的掺入。结果表明，单个锂原子在体相 SrTiO ₃中相对于其气相是热力学稳定的，与其体相相比略不利。还考虑了多达六个的多重锂掺入，并且掺入对于气相和本体形式都是放热的。电荷分析证实了锂的存在⁺晶格中的离子。Li的掺入将SrTiO ₃的绝缘性质变成金属的，将非磁性的变成磁性的。锂的掺入促进了 Sr、Ti 和 O 空位的形成。Li ₂ O的损失是放热的，表明将促进氧空位介导的自扩散。