Theoretical Investigation on Jahn-Teller Effect and Bulk-Modulus of FeGeO₃

Title:Theoretical Investigation on Jahn-Teller Effect and Bulk-Modulus of FeGeO₃

Volume: 6 Issue: 2

Author(s): Renan A. P. Ribeiro and Sergio R. de Lazaro

Affiliation:

Keywords: B3LYP, DFT, electro-optical, FeGeO₃, ilmenite, intermetallic connection, Jahn-Teller effect.

Abstract: 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.

Cite this article as:

A. P. Ribeiro Renan and R. de Lazaro Sergio, Theoretical Investigation on Jahn-Teller Effect and Bulk-Modulus of FeGeO₃, Current Physical Chemistry 2016; 6 (2) . https://dx.doi.org/10.2174/1877946806666160425145015