writer：Chen, J. Y., Xue, X. Y., Chen, H. L., Liu, H. F., Zang, Q. J., & Lu, W. C
keywords：high pressure, superconductor
source：期刊
Issue time：2019年
Iron hydrides can be formed under high pressure and have special physical and chemical properties. Structures and stabilities of Fe_XSeH_Y (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 Fe₂SeH_1?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 (Tc) show that C2/m-FeSeH and Amm2-Fe₂SeH₂ have almost no superconductivity, while the predicted Tc 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.