Theoretical Investigation of Ternary Hydrogen-Rich Materials under Pressure

Investigations of chemical compounds under pressure has led to the discovery of novel materials with unique properties and chemical compositions that cannot form at ambient conditions. Hydrogen is believed to become metallic and even superconducting under pressure with a high transition temperature, but the metallization pressure has not been reached by current experiments. Our research mainly focuses on predicting the structures of novel superconducting hydrogen-rich materials using the open-source evolutionary algorithm XTALOPT coupled with density functional theory (DFT) calculations. Given only the chemical composition, this combination allows us to find the most stable structure of a solid under extreme conditions. Therefore, we present our predictions of ternary hydrides at high pressures including analysis of structural and electronic properties.