论文部分内容阅读
This paper studies the structure and electronic properties of Li4Ti5O12, as anode material for lithium ion batteries,from first principles calculations. The results suggest that there are two kinds of unit cell of Li4Ti5O12: n-type and p-type. The two unit cells have different structures and electronic properties: the n-type with two 16d site Li ions is metallic by electron, while the p-type with three 16d Li ions is metallic by hole. However, the Li4Ti5O12 is an insulator.It is very interesting that one n-type cell and two p-type cells constitute one Li4Ti5O12 supercell which is insulating.The results show that the intercalation potential obtained with a p-type unit cell with one additional electron is quite close to the experimental value of 1.5 V.