Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
Lithium atoms and various populations of 8a and 16c sites. Personally, I don’t understand what is said in this sentence, but quote it here for a reference: The Vienna Ab initio Simulation Package (VASP) was used for the DFT calculations, in which we adopted the Perdew, Burke, and Ernzerhof formula