| 报告题目 | Li-based magnetic compounds |
| 报告人 | 方敬尧 教授 |
| 报告人单位 | Department of Physics University of California Davis,USA |
| 报告时间 | 2014-06-25 |
| 报告地点 | 合肥微尺度物质科学国家实验室九楼会议室 |
| 主办单位 | 合肥微尺度物质科学国家实验室、中国科学技术大学物理系 |
| 报告介绍 | Abstract We investigated two different structures of Li-based magnetic compounds by a first-principles algorithm based on density functional theory. The purpose is to investigate materials with large magnetic moments by expecting the Li atom to easily give up its electron and explore the conditions when these materials are half metals. One class of compounds is in the form of the half Heusler alloy, LiMnV, where V is one of the pnicides. The crystal structure, total energies and magnetic properties associated with the primitive cell will be reported. The mechanisms that lead to half-metallicity are reviewed. Two methods to predict the magnetic moment of a half metal will be presented. The other class of compounds is Li1.5Mn0.5V crystallized in Cu2Sb tetragonal structure. How do we treat the fractional numbers in the formula and their magnetic properties will be presented. One feature of these alloys is that half-metallicity can occur at the equilibrium lattice constants. In addition, the spin-orbit effect on the half-metallicity will be discussed and the explicit charge distributions will be used to show the role played by the Li atoms in these two class compounds. |
