学术报告Electronic Structure, Magnetic State and Lattice Stability of Strongly Correlated Materials under Extreme Conditions
时间:2019年04月12日信息来源:不详点击:

报告时间:2019412日上午9点至12

报告地点:公字楼334

主持人:王俊杰

Abstract: The theoretical description of the electronic, magnetic, and structural properties of strongly correlated electron materials is one of the most challenging problems in condensed matter physics. In this talk, I will discuss an application of the novel computational scheme -- density functional plus dynamical mean-field theory (DFT+DMFT) to explore the pressure-induced evolution of the electronic structure, magnetic state and phase equilibria of a series of prototypical correlated materials6 such as, FeO and Fe2O3 in the vicinity of a pressure-induced Mott insulator-metal phase transition (IMT). Our results for the pressure-induced magnetic collapse and Mott IMT reveal that under pressure these materials exhibit a Mott IMT which is accompanied by a simultaneous site-selective/orbital-selective collapse of local magnetic moments and lattice volume, implying a complex interplay between chemical bonding and electronic correlations. Our results show a complex variety of different crystallographic structures in the vicinity of a Mott IMT. In addition, we propose a novel type of Mott IMT characterized by a site-selective localization/delocalization of the Fe 3d electrons within the crystallographic unit-cell. We find that electronic correlations are important to explain the lattice stability of correlated materials, e.g., in the vicinity of a pressure-induced Mott IMT.


报告人:Ivan Leonov1978),博士,是俄罗斯籍科学家,重要致力于强关联电子材料的电子态和磁性、结构特性研究和的第一性原理研究。致力于一种名为“DFT+DMFT”的新型计算方法的开发以及运用等方面的研究。


学术报告Electronic Structure, Magnetic State and Lattice Stability of Strongly Correlated Materials under Extreme Conditions


学术报告Electronic Structure, Magnetic State and Lattice Stability of Strongly Correlated Materials under Extreme Conditions