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

材料科学技术（英文）, 2004, 20(6): 743-745.

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

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

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

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

5.State Key Lab. for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, China

基金项目: This work was supported by the Natural Science Foundation of Fujian Province under(E032001)

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

Keywords： SnSb

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.

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

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