(Invited) Determining Dielectric, Electronic, Magnetic, and Structural Properties of Van Der Waals Materials from First Principles

摘要

Van der Waals materials have recently received great interest in the research community because of the ability to exfoliate and grow mono- or few-layer materials. Some important future possible applications are found in the field of nanoelectronics where extremely scaled transistors or magnetic memory devices are envisioned. However, there are more than 1,000 van der Waals materials known to date and an exhaustive experimental investigation is very expensive. This makes the accurate theoretical prediction of materials properties from first principles, enabling the identification of the most promising van der Waals materials possible, very valuable.