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Structural, Electronic and Optical Properties of Multiferroic Perovskite-type SbFeO3 from Ab-initio Study
Applied Science (Physics), UITM, Shah Alam, Selangor, Malaysia
*Email Address : muhamadkamil@uitm.edu.my
Abstract : Multiferroic is potentially multifunctional materials for novel based devices including magnetoelectric memory, spintronic and sensor. The search to develop more efficient multiferroic materials gives new opportunity and challenge in this field. In this work, the novel perovskite-type materials based on lone pair SbFeO3 compound was investigated using ab-initio method. All the ab-initio calculation are performed using density functional theory based on corrected local density functional plus Hubbard U. It was found that the most stable crystal structure of SbFeO3 compound is favorable to be antiferromagnetic monoclinic Pc phase. The calculated electronic band structure predicts indirect energy band gap of 1.306eV for AFM monoclinic Pc phase of SbFeO3 compound. This theoretical data could provide valuable knowledge to motivate other researcher to explore this new compound.
Keywords : Multiferroic, SbFeO3, Density functional Theory, LDA+U method, Structural properties