Phase transitions and new states under extreme conditions from first-principles

High pressure is an important method to modify the free energy surface of materials and overcome the barriers for synthesizing new functional materials. On the other hand, crystal structure search based on ab initio calculations has been successfully used to prediction new materials. In this talk, I will introduce some of our recent work on theoretical prediction on high pressure phase transitions, functional materials with interesting properties, and new states of matter under extreme conditions, such as superionic states.

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