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Int. J. Electroactive Mater. 6 (2018) 36-41

Structural%2C%20Electronic%20and%20Elastic%20Properties%20of%20rhombohedral%20phase%20Bi0.5Na0.5TiO3%20Using%20Density%20Functional%20Theory

Muhammad Haziq Ridzwan1*, Muhamad Kamil Yaakob1, Mohamad Fariz Mohamad Taib1, Ab Malik Marwan Ali1, Oskar Hasdinor Hassan2, Muhd Zu Azhan Yahya3

1Faculty of Applied Science, Universiti Teknologi MARA, Shah Alam, Selangor, Malaysia
2Department of Industrial Ceramics, Universiti Teknologi MARA, Shah Alam, Selangor, Malaysia
3Department of Defence Science, Universiti Pertahanan Malaysia, Sungai Besi, Kuala Lumpur, Malaysia

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Abstract : The structural, electronic and elastic properties of rhombohedral (R3c space group) Bi0.5Na0.5TiO3 (BNT) were investigated via density functional theory (DFT) that implemented in the CASTEP computer code. The BNT properties were performed with local density approximation (LDA) and generalize gradient approximation (GGA). Calculated structural parameter and band gap are in good agreement with previous literatures. In calculated elastic constant, BNT shows higher resistant to compression stress compared to shear deformation. Also, the bulk modulus results show higher in value compared to the shear modulus, which imply that BNT is a hard and ductile material.

Keywords : Density Functional Theory,Piezoelectric,BNT