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A study of structural phase transitions and optoelectronic properties of perovskite-type hydride MgFeH3: ab initio calculations
(IOP PUBLISHING LTD, 2019)
In this study, the structural phase transition and optoelectronic properties of perovskite-hydride MgFeH3 under high pressure have been performed by ab initio calculations based on GGA-PBE functional. The phase transitions ...