期刊
APPLIED PHYSICS LETTERS
卷 96, 期 1, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3279137
关键词
ab initio calculations; bismuth compounds; density functional theory; electronegativity; energy gap; ferroelectricity; multiferroics
资金
- Nanyang Technological University
- Ministry of Education of Singapore [AcRF RG30/06, ARC 16/08]
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 s(2) 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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据