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/

[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)

Dr. Li is an Assistant Professor 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 computational studies on materials’ transport properties.