First-principles calculations to investigate electrochemical performance, storage mechanism and magnetocaloric effect of LiFeBO₃ for lithium-ion batteries and magnetic refrigerants

The electrochemical performance, storage mechanism, and magnetocaloric effect of LiFeBO₃ and FeBO₃ for lithium-ion batteries and magnetic refrigerants were investigated. We used density functional theory and Monte Carlo simulations with the generalized gradient approximation (GGA) and GGA + U. For lithium-ion batteries, we observed a high operating voltage and a charge–discharge platform at 2.9V, which can significantly enhance the electrochemical performance. This suggests that LiFeBO₃ holds a potential for practical applications in Li-ion battery marketing. Regarding the storage mechanism, our research provided valuable insights into the processes involved in lithium-ion storage in LiFeBO₃ and FeBO₃. This understanding could lead to further optimization of battery design and performance. In terms of the magnetocaloric effect, our Monte Carlo simulations, considering polarized spin and spin–orbit coupling, revealed significant potential for LiFeBO₃. The material exhibited a high value of maximum entropy change and relative cooling power, indicating its suitability for use as a magnetic refrigerant at low temperatures. In conclusion, our study highlights the versatility of LiFeBO₃. Its combination of high electrochemical performance and excellent magnetocaloric properties makes it a promising material for both lithium-ion batteries and magnetic refrigeration technologies. Such advancements have important implications for clean energy and cooling applications.