Electronic structures of LiFe1/4Mn1/4CO1/4Ni1/4PO4:A DFT study

摘要：

　　Electronic and atomic structures of LiFe1/4Mn1/4CO1/4Ni1/4PO4 and LiFePO4 were investigated by using the first-principles density functional theory (DFT).Our calculations demonstrate that doping Mn,Co and Ni atoms at Fe sites of LiFePO4 enhances the electron localization at Fe sites,which leads to the metallic characteristics of LiFe1/4Mn1/4CO1/4Ni1/4PO4.Thus,the electronic conductivity of LiFe1/4Mn1/4Co1/4Ni1/4PO4 may be improved.The doped material is expected to be promising cathode material for rechargeable lithium-ion batteries.(Material Studio software)

关键词： Cathode materials Structural prediction Band gap

作者: Bo Jin Ren Qin Zhang Zhi Wei Zhang Qing Jiang

作者单位: Key Laboratory of Automobile Materials, Ministry of Education, and College of Materials Science and Engineering, Jilin University, Changchun 130022, China

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 226-241

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）