"数理论坛"第36期：Thermal and electrical transport from first-principles

应188博金宝亚洲体育邀请，深圳大学高等研究院李武研究员将于2017年5月2日至3日来我校进行学术交流并作学术报告。

报告时间：2017年5月3日（星期三）上午9:40

报告地点：基础教学楼四楼会议室

报告题目：Thermal and electrical transport from first-principles

报告摘要:

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. I will then illustrate this with complex thermoelectric skutterudites, 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. Recent progress on ab-initio calculation of phonon-limited electrical transport will be discussed as well.

简历： 李武，深圳大学高等研究院研究员。2011年于中国科学院物理研究所获得博士学位，博士期间（2008-2010）获中国科学院-马普学会联合培养博士生奖学金，于德国德累斯顿工业大学（TU Dresden）学习。2011-2013年在法国原子能与替代能源委员会（CEA）从事博士后研究，2013-2015年作为玛丽居里学者在荷兰科学计算与模拟公司从事博士后研究，2015年在CEA任研发工程师。李武博士主要从事材料输运性质的理论计算研究，是科学计算开源软件ShengBTE主要开发者。其在PRB, PRL, PRX等期刊发表论文30篇，文章总引用1000余次。