报告题目：First Principles Calculations for Connecting Disconnected Materials

报告人： David J. Singh, 密苏里大学 教授

主持人（邀请人）：樊晓峰 教授

报告时间：2024年9月13日（星期五）下午3:30-4:00

报告地点：437ccm必赢国际前卫南区唐敖庆楼D区429

主办单位：汽车材料教育部重点实验室，437ccm必赢国际

报告摘要：

New materials enable new technologies. Thus, there is the ongoing need to discover materials with novel and improved function. Here, I discuss using theory combined with crystal chemical concepts to find new functional materials. An advantage of first principles approaches, such as those based on density functional theory, is the microscopic, atomic level view and the ability to test concepts using notional materials and constraints. This leads to understanding that can be used to find new mechanisms for producing desired functional behavior, as well as opportunities for cross-fertilization in the sense of using concepts from one class of functional materials to advance a different class. This cross-fertilization enabled by first principles methods is particularly powerful. I illustrate this here by examples, including unexpected connections between oxide ferroelectrics, thermoelectrics, phase change materials, semiconductors and other examples.

报告人简介：

David J. Singh is an expert on first principles methods and their use to unravel complex  properties of materials, particularly thermoelectrics, quantum materials and superconductors. He was Curators’ Distinguished Professor, Department of Physics and Astronomy, University of Missouri, and was previously a Corporate Fellow at Oak Ridge National Laboratory and a Section Head at the U.S. Naval Research Laboratory. He is a Fellow of the American Physical Society and the Royal Society of Chemistry. He has published more than 700 scientific papers with more than 60,000 citations and an h-index of 96. He is the recipient of the Gordon-Batelle Prize, the Charles Hatchett Award and the E.O. Hulburt Award.