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Chin. Phys. B, 2009, Vol. 18(6): 02492    DOI: 10.1088/1674-1056/18/6/062

Ab initio studies on n-type and p-type Li4Ti5O12

Shi Si-Qia, Zhong Zhi-Yongb, Nie Zheng-Xinb, Du Yan-Lanb, Ouyang Chu-Yingb, Lei Min-Shengb
a Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Hangzhou 310018, China; b Department of Physics, Jiangxi Normal University, Nanchang 330027, 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.
Keywords:  spinel structure      lithium ion batteries      Li_4Ti_5O_12 anode      intercalation potential  
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)  
  61.66.Fn (Inorganic compounds)  
  71.20.Ps (Other inorganic compounds)  
  82.47.Aa (Lithium-ion batteries)  
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, Nie Zheng-Xin, Du Yan-Lan, Ouyang Chu-Ying, Shi Si-Qi, Lei Min-Sheng Ab initio studies on n-type and p-type Li4Ti5O12 2009 Chin. Phys. B 18 02492

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