Abstract: Surface and interface are of crucial importance to low dimensional materials. In most weakly coupled interfaces, accurate inclusion of long range van der Waals interactions plays a vital role in ab initio modeling of interfacial structure and adsorption energy, which poses a huge challenge to the density functional theory community. Van der Waals density functional method offers a parameter free solution for considering long range correlation interaction, in which, the key issue is to find a proper exchange functional which could work together with the long-range correlation functional. In this talk I will discuss the performance of a newly proposed and most known exchange-correlation combination in adsorption of molecules on metal and insulator surfaces. In addition, I will present our recent predictions of various physical properties of few-layer black phosphorus, an emerging two-dimensional material.

 

About the Speaker: Wei JI is a Professor at the Department of Physics, Renmin University of China. He completed his education at the University of Science and Technology Beijing (1998-2003) and later at the Institute of Physics, Chinese Academy of Sciences (2003-2008) and the Department of Physics, McGill University in Montreal, Canada (2006-2008). After holding a two-year postdoc position at McGill University (2008-2010), he joined the faculty at the Department of Physics of Renmin University of China as an Associated Professor in 2010 and promoted as a Full Professor in 2014. His main research interests are in surface and interface modeling and low-dimensional electronic devices and materials.