First principle DFT+U study on the structural, dynamical, and electronic properties of multiferroic BiFe0₃ / Muhamad Zafrol Jusoh

Jusoh, Muhamad Zafrol (2013) First principle DFT+U study on the structural, dynamical, and electronic properties of multiferroic BiFe0₃ / Muhamad Zafrol Jusoh. [Student Project] (Unpublished)

Abstract

The structural and electronic properties of BiFe0₃ (BFO) were investigated employing the first principles within LSDA.+U method. In this work the orthorhombic perovskite structure is used. The value correlation U is varied at OeV, 3eV and 6eV which found that 6eV calculated band gap is more closed to the experimental one. For geometry optimization the volume is found to be underestimation when it is compared to experimental data. The band gap of BFO was found to be 2.0eV by the electronic structure calculation. Analysis of the density of states indicated that the valence band was consisted with Fe-d and O-p states, and the conduction band was composed of Fe-d and Bi-p states.

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Item Type: Student Project
Creators:
Creators
Email / ID Num.
Jusoh, Muhamad Zafrol
UNSPECIFIED
Contributors:
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Email / ID Num.
Thesis advisor
Yahya, Mohd Salleh (Assoc. Prof. Dr. )
UNSPECIFIED
Subjects: Q Science > QC Physics > Mathematical physics
Q Science > QC Physics > Beam dynamics. Particle beams
Divisions: Universiti Teknologi MARA, Shah Alam > Faculty of Applied Sciences
Programme: Degree of Bachelor of Science (Hons.) Physic
Keywords: BiFe0₃, structural, electric
Date: January 2013
URI: https://ir.uitm.edu.my/id/eprint/46455
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