Programme

I.5 -- Invited

Date: Friday, 24 November 2017

Time: 16:15 - 17:00

Structural and electronic properties of polymeric crystals by van der Waals density-functional method

Huy-Viet Nguyen

Institute of Physics, Vietnam Academy of Science and Technology

Polymeric crystals form an important class of materials with many applications in both industrial and domestic products, especially in low-cost electronic devices and in capacitors for electrostatic energy storage. Due to the presence of both strong covalent interactions along the intrachain direction and weak van der Waals interactions between polymer chains, structural properties of polymer crystals are not described properly by standard density functional theory with local or semi-local exchange-correlation functionals. In this talk, we will present a comprehensive study of structural properties of ten polymeric crystals using the original van der Waals density functional by Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] and its refinement and variants. Effects of chemical impurities on electrical properties, especially on the dielectric breakdown field, are also investigated for the case of polypropylene. Our study provides useful information for further investigation of the engineering breakdown field in more realistic systems.

Presenter: Nguyen Huy Viet