报告题目：Density Functional Theory and Materials Discovery
报告人： Prof. David J. Singh University of Missouri
报告时间：2024年6月12日（星期三） 14:00
报告地点：东区MGI 510 室
报告人简介：
David J. Singh is a Curators’ Professor in the department of Physics and Astronomy at the University of Missouri, which he joined in 2015. Previously he was a Corporate Fellow and Group Leader at Oak Ridge National Laboratory and Section Head for Theory of Functional Materials at the Naval Research Laboratory. He has a Ph.D. in Physics from the University of Ottawa and is a fellow of the American Physical Society and the Royal Society of Chemistry. He is a recipient of Gordon Battelle, E.O. Hulburt and Sigma Xi prizes. He is the author of more than 650 scientific papers. His scientific work centers on the development and use of first principles methods for understanding the properties of materials. He has worked extensively on various classes of functional materials, including Ferroelectrics, Thermoelectrics, Superconductors, Magnets and Optoelectronic Materials.
报告摘要：
New materials enable new technologies. Thus, the ongoing need to discover materials with novel and improved function. Here, I discuss strategies, illustrated by examples, for using theory combined with crystal chemical concepts to discover new functional materials with a focus on dielectric, ferroelectric and piezoelectric properties. 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.
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