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Int. J. Electroactive Mater. 4 (2016) 14-17

Structural, Electronic and Optical Properties of BaTiO3 and BaFeO3 From First Principles LDA+U Study

MFM Taib1*, MK Yaakob1, NH Hussin2, MH Samat1, OH Hassan3, MZA Yahya4

1Faculty of Applied Science, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
2Faculty of Applied Sciences, Universiti Teknologi MARA , 40450 Shah Alam, Selangor, Malaysia
3Department of Industrial Ceramics, Faculty of Arts & Design, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
4Faculty of Defence Science, Universiti Pertahanan Nasional Malaysia, 57000 , Kuala Lumpur, Malaysia

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Abstract : The first principles study based on density functional theory within local density approximation plus Hubbard U approach as implemented in Cambridge Serial Total Energy Package code has been used to investigate the structural, electronic and optical properties of cubic BaTiO3 and BaFeO3. We observed that the structural properties and band structures of cubic BaTiO3 and BaFeO3 changes when the LDA+U method was employed. Further study on the properties of the both structures were carried out with the calculation of density of states to show the hybridization between Fe-O, Ba-O and Ti-O. The comparison between BaTiO3 and BaFeO3 on the optical properties was discussed using the calculated optical absorption spectra. These results would provide a theoretical reference for fundamental science as well as technological application of BaTiO3 and BaFeO3

Keywords : Density Functional Theory,First Principles,Optical properties,Barium Titanete,Barium Ferrite,