Low-spin Mn3+ ion in rhombohedral LiMn02 predicted by first-principles calculations

摘要：

By means of first-principles calculations using spin-polarized generalized gradient approximation method, the Mn3+ ion in hypothetical rhombohedral LiMnO2 (r-LiMnO2) is predicted to be in an unusual low-spin state, i.e., all of its four 3d electrons occupy the three t2g levels, which makes r-LiMnO2 not only a good cathode material for rechargeable lithium-ion battery, but also a possible half-metal for spintronics. Following the proposed synthesis approaches deduced from the calculations, well crystallized r-LiMn0.65Cr0.35O2 is obtained through hydrothermal reaction and the low-spin state of the Mi3+ ion is verified by magnetic measurements.

作者: Zu-Fei Huang Fei Du Chun-Zhong Wang Deng-Pan Wang Gang Chen

作者单位: Department of Materials Science, College of Materials Science and Engineering, Jilin University, Changchun 130012,Peoples Republic of China

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 349-355

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）