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Int. J. Electroactive Mater. 2 (2014) 40-45

Self-interaction Correction in Density Functional Theory of Multiferroic Double Perovskite Bi2FeCrO6 Properties

Muhamad Kamil Yaakob1, Ilhamsyah Putra Abu Bakar2, Mohamad Fariz Mohamad Taib2, Muhamad Helmi Hassan2, Ab Malik Marwan Ali2, Oskar Hasdinor Hassan3, Mohd Salleh Mohd Deni2, Muhd Zu Azhan Yahya4

1Department of Physics, UiTM, Shah Alam, Selangor, Malaysia
2Department of Physics, Universiti Teknologi MARA (UiTM), Shah Alam, Selangor, Malaysia
3Department of Ceramics Perak, Universiti Teknologi MARA (UiTM), Shah Alam, Selangor, Malaysia
4Department of Defence Science, Universiti Pertahanan Nasional Malaysia (UPNM), Kuala Lumpur, Kuala Lumpur, Malaysia

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Abstract : Structural, electronic and optical properties of multiferroic Bi2FeCrO6 have been investigated using corrected density functional theory-local density approximation plus effective correlation energy Ueff (DFT-LDA+Ueff) method in the pseudopotential frame. The optimized structure of Bi2FeCrO6 material is quite sensitive with the applications of effective Ueff; where the increment of Ueff values led to the improvement of calculated lattice parameter that has a better agreement with the experimental data. The calculated electronic band structure, density of state (DOS) and optical dielectric function shows that the application of corrected DFT-LDA+Ueff method leads to a better description on the electronic localization of Fe 3d and Cr 3d electrons in Bi2FeCrO6.

Keywords : Multiferroic,Density functional theory,Local density approximation,Bi2FeCrO