报告题目：Thermal and electrical transport from first principles （基于第一性原理的热和电输运）
报告人： 李武 （深圳大学 高等研究院）
报告时间：2017年3月20日（周一）14：00
报告地点：校本部 G309
邀请人： 张永平教授
摘要：Parameter-free calculations in materials science are becoming increasingly important when searching for new materials with desired functionalities and understanding unusual behaviors of complex materials. In this talk, I will first explain how we calculate materials' thermal transport properties by using Boltzmann's transport equation (BTE) without any adjustable parameters, particularly from our open source ShengBTE software package[1]. I will then illustrate this with complex thermoelectric skutterudites[2,3], for which the reduction mechanism of thermal conductivity upon filling atoms in the cage-like structure will be elucidated. I will also introduce a real space Kubo methodology, which enables atomistic simulation of systems with up to few million atoms. The application to the silicon nanowire provides new insights into the ultralow thermal conductivity observed in this intensively studied system [4]. Recent progress on ab-initio calculation of phonon-limited electrical transport will be discussed as well [5].
