FeGeO3 has been investigated theoretically to understand the structure for this ilmenite-type perovskite. A theoretical DFT based study B3LYP exchange-correlation functional has given structural and electronic properties of this new polymorph. The structural parameters are in agreement with experimental results and show that the FeO6 and GeO6 octahedral are distorted by the Jahn-Teller effect that is spread along the crystalline structure from the Fe-O-Ge-O-Fe intermetallic connection. Bulk-Modulus results suggest an instability above 33 GPa and electronic results suggest that this polymorph of FeGeO3 is a potential candidate for electro-optical applications due to the band-gap of 3.41 eV.
Keywords: B3LYP, DFT, electro-optical, FeGeO3, ilmenite, intermetallic connection, Jahn-Teller effect.
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