Design and characterization of functional materials by (high-throughput) first-principles calculations

In this talk, I will discuss the power of (high-throughput) first-principles calculations in the design and characterization of functional materials, especially for the ferroelectrics, polar metals, and thermoelectrics in my recent study. In addition, I will outline the research plan about how we will combine the high-throughput first-principles calculations with the machine learning methods to accelerate the discovery of polar materials and hydrogen-based superconductors.
Host: Ion Errea
Place

Centro de Fisica de Materiales (Auditorium)

Who

Yuewen FANG, CFM CSIC-UPV/EHU

Source Name

CFM