The pressure variable opens the door towards the synthesis of materials with unique properties and electronic structures. Under pressure elements that would not normally combine may form stable compounds or they may mix in novel proportions. As a result, we cannot use our chemical intuition developed at 1 atm to predict phases that become stable when they are compressed. To enable our search for novel hydride phases that can be synthesized under pressure we have developed XtalOpt, an open-source evolutionary algorithm for crystal structure prediction. XtalOpt has been employed to find the most stable structures of hydrides with unique stoichiometries. Some of these are superconducting at high temperatures. Herein, we describe our predictions of the binary hydrides of scandium, and iron as well as ternary hydrides at pressures that can be achieved in diamond anvil cells. The electronic structure and bonding of the predicted phases is analysed by detailed first-principles calculations.

Theoretical predictions of unique hydride phases under pressure

256th National Meeting (2018)

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