Aiyu LI
,
Huiying LIU
,
Zizhong ZHU
,
Meichun HUANG
,
Yong YANG
材料科学技术（英）
First-principles calculations have been performed to study the lithium intercalations in MoS2. The formation energies, changes of volumes, electronic structures and charge densities of the lithium intercalations in MoS2 are presented. Our calculations show that during lithium intercalations in MoS2, the lithium intercalation formation energies per lithium atom are between 2.5 eV to 3.0 eV. The volume expansions of MoS2 due to lithium intercalations are relatively small.
关键词:
Formation energies
,
MoS2
,
Li嵌入
,
从头计算
Zhufeng HOU
,
Aiyu LI
,
Zizhong ZHU
,
Meichun HUANG
,
Yong YANG
材料科学技术（英）
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）
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
Meichun HUANG
,
Liqing WU
,
Zizhong ZHU
材料科学技术（英）
The electronic structures of strained Si1-x-yGexCy (y£0.09) alloys on Si(001) have been studied by the ab initio pseudopotential method within the local density functional theory. The variations of the minimum band gap, the valence-band offset and the strain properties in the heterojunction interface are calculated together with the average bond energy theory. It is found that the dependences of the minimum band gap and the valence-band offset on the alloy composition change around the point of zero lattice mismatch. A comparison between our theoretical results and the available experimental data indicates that some of the contradictions from different research groups can be reasonably explained.
关键词:
