报告题目：Thermal and electrical transport from first-principles
报告人：李武 研究员（深圳大学 高等研究院）
报告时间：2017年8月18日周五 15：30-16：30
报告地点：beat365体育官方网站新楼二楼阳光房
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 [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].
[1] http://www.shengbte.org/ (访问需VPN)
[2] Wu Li and Natalio Mingo, Phys. Rev. B 89, 184304 (2014); ibid. 91, 144304 (2015)
[3] Yuhao Fu, David Singh, Wu Li, and Lijun Zhang, Phys. Rev. B 94, 075122 (2016)
[4] Liyan Zhu, Baowen Li, and Wu Li, Phys. Rev. B 94, 115420 (2016)
[5] Wu Li, Phys. Rev. B 92, 075405 (2015)
报告人简介：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。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余篇，论文总引用1400余次。
邀请人：余睿教授
