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

Zhen Zhang; Ping Wu; Lang Chen; Junling Wang
January 2010
Applied Physics Letters;1/4/2010, Vol. 96 Issue 1, p012905
Academic Journal
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.


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