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dc.contributor.author刘慧英
dc.contributor.author侯柱锋
dc.contributor.author朱梓忠
dc.contributor.author黄美纯
dc.contributor.author杨勇
dc.date.accessioned2011-06-16T01:44:05Z
dc.date.available2011-06-16T01:44:05Z
dc.date.issued2003-07
dc.identifier.citation物理学报,2003(7):1732-1736zh_CN
dc.identifier.issn1000-3290
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/9549
dc.description.abstract【中文摘要】 InSb材料在近来的锂离子电池负极材料研究中受到了重视 .使用基于局域密度泛函理论的第一原理赝势法 ,计算了锂离子电池非碳类负极材料InSb各种锂嵌入情况时的形成能以及相应的电子结构 .讨论了锂嵌入时的体积变化、能带结构、电子态密度以及电荷分布等性质 .计算发现 ,闪锌矿结构的InSb材料 ,锂嵌入到主体材料的间隙位置时的形成能平均每个锂原子都在 2 2eV左右 【英文摘要】 InSb as an anode material in lithium batteries has attracted considerable attention in recent investigations. An ab initio method with norm conserving non local pseudopotentials based on the local density functional theory has been used to investigate the non carbon bearing anode material InSb for lithium batteries. The formation energies of lithium intercalation and their electronic structures have been calculated. The changes of volume, band structures, electronic density of states and charge dens...zh_CN
dc.description.sponsorship国家自然科学基金 (批准号 :10174058);; 福建省高等学校科技项目 (批准号 :ZA02242 )资助的课题zh_CN
dc.language.isozhzh_CN
dc.publisher《物理学报》编辑部zh_CN
dc.subjectInSbzh_CN
dc.subject锂嵌入形成能zh_CN
dc.subject电子结构zh_CN
dc.subject第一原理计算zh_CN
dc.subjectformation energy of Li insertionzh_CN
dc.subjectelectronic structureszh_CN
dc.subjectab initio calculationzh_CN
dc.titleInSb的锂嵌入形成能第一原理计算zh_CN
dc.title.alternativeFirst-principles calculation on the formation energies of lithium insertion in InSbzh_CN
dc.typeArticlezh_CN


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