Zhufeng HOU
,
Aiyu LI
,
Zizhong ZHU
,
Meichun HUANG
,
Yong YANG
材料科学技术（英文）
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.
关键词:
SnSb
,
null
,
null
,
null
Zhufeng HOU
,
Aiyu LI
,
Zizhong ZHU
,
Meichun HUANG
材料科学技术（英文）
The electronic structures of CuS2, CuSe2 and CuTe2 with pyrite structures, within the framework the density-functional theory have been investigated. The calculated results explained the recent experimental results which show that there is no clear indication of strong electron correlations in the electronic properties of Cu pyrites, due to the dominant chalcogen p character rather than d characteristic of Cu at the Fermi level.
关键词:
Ab initio calculations
,
null
,
null
