Theoretical Study on Fe-Se-H Hydrides under High Pressure
JOURNAL OF PHYSICAL CHEMISTRY C(2019)
Abstract
Iron hydrides can be formed under high pressure and have special physical and chemical properties. Structures and stabilities of FeXSeHY (X = 1-2, Y = 1-6) hydrides under high pressure were studied using a genetic algorithm method combined with DFT calculations. Further, using triangular phase diagrams, we found that the C2/m-FeSeH is most stable among FeSeH1-6 at 150 GPa. Among Fe2SeH1-6, the enthalpy values of Amm2- and I4/mmm-Fe2SeH2 phases are the lowest at 150 and 200 GPa, respectively, and the Immm-Fe2SeH phase is the lowest in enthalpy at 250-300 GPa. The predicted superconducting transition temperatures (T-c) show that C2/m-FeSeH and Amm2-Fe2SeH2 have almost no superconductivity, while the predicted T-c values of I4/mmm-Fe2SeH2 and Immm-Fe2SeH at 150 GPa are 8.6 and 1.1 K, respectively, and that of Pm-FeSeH6 at 150 GPa is 34.4 K.
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Solid-State Synthesis
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