Zhong Zhi-Yong(钟志勇)a), Nie Zheng-Xin(聂正新)a), Du Yan-Lan(杜燕兰)a), Ouyang Chu-Ying(欧阳楚英)a)†, Shi Si-Qi(施思齐)b)‡, and Lei Min-Sheng(雷敏生)a)
aDepartment of Physics, Jiangxi Normal University, Nanchang 330027, China; bDepartment of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Hangzhou 310018, China
Abstract 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.
Received: 09 December 2008
Revised: 31 December 2008
Accepted manuscript online:
PACS:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
Fund: Project supported by the National
Natural Science Foundation of China (Grant Nos 10604023 and
50802089), Science Foundation of Department of Education of Jiangxi
Province (Grant No 2007-121). Siqi Shi is also supported by
Qianjiang Talent Project (Grant No 2007R10028) and Natural Science
Foundation of Zhejiang Province (Grant No Y407188).
Cite this article:
Zhong Zhi-Yong(钟志勇), Nie Zheng-Xin(聂正新), Du Yan-Lan(杜燕兰), Ouyang Chu-Ying(欧阳楚英), Shi Si-Qi(施思齐), and Lei Min-Sheng(雷敏生) Ab initio studies on n-type and p-type Li4Ti5O12 2009 Chin. Phys. B 18 2492
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