Ab initio Calculations of the Formation Energies of Lithium Intercalations in SnSb

J Mater Sci Technol ›› 2004, Vol. 20 ›› Issue (06): 743-745.

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Ab initio Calculations of the Formation Energies of Lithium Intercalations in SnSb

Zhufeng HOU, Aiyu LI, Zizhong ZHU, Meichun HUANG, Yong YANG

Department of Physics, Xiamen University, Xiamen 361005, China...

Received:1900-01-01 Revised:1900-01-01 Online:2004-11-28 Published:2009-10-10
Contact: Zizhong ZHU

Abstract

Abstract: SnSb has attracted a great attention in recent investigations as an anode material for Li ion batteries. The formation energies and electronic properties of the Li intercalations in SnSb have been calculated within the framework of local density functional theory and the first-principles pseudopotential technique. The changes of volumes, band structures, charge density analysis and the electronic density of states for the Li intercalations are presented. The results show that the average Li intercalation formation energy per Li atom is around 2.7 eV.

Key words: SnSb, Lithiation, Formation energies, Ab initio calculations

Zhufeng HOU, Aiyu LI, Zizhong ZHU, Meichun HUANG, Yong YANG. Ab initio Calculations of the Formation Energies of Lithium Intercalations in SnSb[J]. J Mater Sci Technol, 2004, 20(06): 743-745.

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Ab initio Calculations of the Formation Energies of Lithium Intercalations in SnSb

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