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）
时　间：3月22日（周三），上午10:00-11:00
地　点：南校区第一实验楼423会议室

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 introducearealspaceKubomethodology,whichenablesatomisticsimulationofsystems with upto fewmillion 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 electricaltransportwillbediscussedaswell[5].

[1] http://www.shengbte.org/

[2]Wu LiandNatalioMingo,Phys.Rev.B89,184304(2014);ibid.91,144304(2015)

[3]YuhaoFu,DavidSingh,Wu Li,andLijunZhang,Phys.Rev.B94,075122(2016)

[4]Liyan Zhu,BaowenLi,andWu Li,Phys.Rev.B94,115420(2016)

[5]Wu Li,Phys.Rev.B92,075405(2015)

个人简介:

Dr. Li is a Research Scientist at Institute for Advanced Study, Shenzhen University, China. He received his PhD degree from Institute of Physics, Chinese Academy of Sciences in 2011. During his PhD, he studied in TU Dresden, Germany for two years (2008-2010) with a CAS-MPG joint PhD fellowship. He did postdocs at Atomic Energy and Alternative Energies Commission (CEA), France (2011-2013) and Scientific Computing & Modelling, Netherlands as a Marie Curie fellow (2013-2015). After that he returned to CEA as a research engineer in 2015. Dr. Li is primarily engaged in theoretical studies on materials’ transport properties. He has published30papersonjournalsincludingPRB,PRLandPRXwithatotalcitationofover1000times.