Electric and magnetic properties of new rare-earth half-metal LiPr2O4

摘要：

A kind of new rare-earth half-metal LiPr2O4 is found based on the first-principle pseudo-potentials. The calculated and analysed electronic and magnetic properties include the spin-polarized energy band structures and the state densities, the charge distribution and the molecular magnetic moments of LiPr2O4. Then these properties are compared with those of Fe3O4. The electronic structures of Li-ions and Pr-ions and the mechanism of magnetic and electric properties of LiPr2O4 are both analyzed in system. From our calculation, LiPr2O4 is a kind of new II-A half-metal materials, which is different from II-B Fe3O4. The molecular magnetic moment 2.98 μB of LiPr2O4 is lower than 4.0 μB of Fe3O4. There are hybridized orbits near the Fermi level caused by strong crystal field. The molecular magnetic moment comes from Pr4f electrons that are up-spin. Hybridized orbits cause the charge distribution and spin-polarization of the new half-metal LiPr2O4.

关键词： Rare-earth new half-metal LiPr2O4 Electronic structure First-principle calculation

作者: Jun Liu XiMing Chen Yu Liu HuiNing Dong

作者单位: Institute of Applied Physics, Chongqing University of Posts and Telecommunications of China, Chongqi Institute of Applied Physics, Chongqing University of Posts and Telecommunications of China, Chongqi

会议类型: 国际会议

会议名称: The 16th International Conference on Solid State Ionics(第十六届国际固态离子学会议)

会议地点: 上海

会议语种:英文

页码: 881-886

在线出版日期: 2007-07-01（万方平台首次上网日期，不代表论文的发表时间）