【6月25日】Explore the Stunning Performances of the SCAN Meta-GGA for Wide Classes of Materials

2018-06-19

主讲人:张玉波 博士

地点:理学院454

时间:2018年6月25日(星期一)下午1:30-2:30 

组织单位:理学院计算物理组

报告人简介:

张玉波,男、理学博士,目前就职于美国杜兰大学(Tulane University)物理系,研究助理教授。2012年毕业于哈尔滨工业大学,获得理学博士学位。2012-2014年于中科院上海硅酸盐研究所从事博士后工作;2014年至今先后在美国天普、德州、杜兰大学继续从事博士后、助理教授工作。研究方向为采用第一性原理计算,探索光电材料、铁电材料和高温超导材料的基础物性,预测新材料体系并优化其性能,已在Nat. Chem.、Phys. Rew.系列等期刊上发表学术论文24篇,国际学术会议邀请报告多次。

报告摘要:

The non-empirical parameter-free strongly constrained and appropriately normed (SCAN) meta-GGA is believed to be the state-of-the-art efficient semilocal density functional. Its performance keeps on bringing new surprises even to its developers. In this talk, we report our recent work on testing SCAN for the energetic, electronic, magnetic, and vibrational properties of wide classes of materials.By studying ~300 binary compounds, we show SCAN has advanced to a point where chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e., what crystal structure a stoichiometry will adopt, can be reliably and efficiently predicted for main group compounds, while transition metal compounds are improved but remain a challenge. By studying the prototypical ferroelectric materials including BaTiO3 and PbTiO3, we show SCAN significantly improves over the traditional local density approximation (LDA) and the generalized gradient approximation (GGA) for the structural and vibrational properties. Finally, SCAN’s excellent performance on cuprate superconductors, traditionally regarded as strongly-correlated systems out of reach of DFT, will be highlighted, exemplified by its accurate prediction of the metal-insulator transition of La2CuO4 under doping and a successful prediction of the stripe states. Such excellent performance establishes SCAN a robust model for a significant portion of the periodic table, presenting an opportunity for the development of novel materials (including complex correlated materials like cuprates) and the study of fine phase transformations even in largely unexplored systems with little to no experimental data.

报告主持:梁拥成

报告语言:中文