High-pressure phases of FeTiO3 from first principles
نویسندگان
چکیده
The structural, elastic, and electronic properties of the high-pressure FeTiO3 polymorphs and their relative phase stability under pressure are investigated using hybrid exchange density functional theory. For the currently known phases the computed structural and elastic parameters are in good agreement with those observed, as is the predicted stability of the phases. The transformation of the perovskite polymorph to a new high-pressure polymorph with space group Cmcm is predicted to occur at 44 GPa at 0 K.
منابع مشابه
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