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国家自然科学基金(s10604023)

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Ab initio studies on n-type and p-type Li_4Ti_5O_(12)被引量:1
2009年
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.
钟志勇聂正新杜燕兰欧阳楚英施思齐雷敏生
First principles studies on the electronic structures of LiMxFe1-xPO4 (M = Co, Ni and Rh)
2007年
The local crystal structures and electronic structures of LiMxFe1-xPO4 (M = Co, Ni, Rh) are studied through first-principles calculations. The lattice constants and unit cell volumes are smaller for the Co and Ni doped materials than for pure LiFePO4, while larger than for the Rh doped material. The local structures around M atoms in the doped materials are studied in details. The total density of states (DOS) and atomic projected DOS (PDOS) are all calculated and analysed in detail. The results give a reasonable prediction to the improvement of electronic conductivity through Fe-site doping in LiFePO4 material.
欧阳小芳施思齐欧阳楚英姜迪友刘德生叶志清雷敏生
关键词:OLIVINE
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