Systematic variations in structural and electronic properties of BiFeO3 by A-site substitution

• Main Authors: Zhang, Zhen, Wu, Ping, Chen, Lang, Wang, Junling
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2011
• Subjects: DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films; DRNTU::Engineering::Materials::Magnetic materials
• Online Access: https://hdl.handle.net/10356/99913; http://hdl.handle.net/10220/6856
• Institution: Nanyang Technological University

Systematic variations in the structural and electronic properties of BiFeO3 with A-site substitutions were studied using first-principles density functional theory calculations. It is found that the ferroelectric distortion of BiFeO3 with group IIIA element (Sc3+, Y3+, and La3+) substitutions is significantly affected by the hybridization between substitute d states and oxygen 2p states, while that with group VB element (Sb3+) substitution is stabilized by the s2 lone pair electrons. For both groups, the substitute with smaller ionic size and larger electronegativity causes more significant off-center displacement and narrower band gap.