报告时间：2019年4月12日上午9点至12点

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 Leonov（1978），博士，是俄罗斯籍科学家，主要致力于强关联电子材料的电子态和磁性、结构特征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。