物理学报Issue(5)：114-119,6.DOI:10.7498/aps.62.053102
BiXO3（X=Cr，Mn，Fe，Ni）结构稳定性的第一性原理研究
Theoretical study of structural stabilities of BiXO3 (X=Cr, Mn, Fe, Ni)∗
摘要
Abstract
The stable chemical potential phases of BiXO3 (X=Cr, Mn, Fe, Ni) are studied by density functional theory with the consideration of thermodynamics equilibrium conditions. It is found that the BiFeO3 and BiCrO3 have stable chemical potential regions and are expected to be synthesized, under thermodynamic equilibrium conditions. On the contrary, no stable regions are found for BiMnO3 and BiNiO3, indicating that they are hard to synthesize. Therefore the approaches to their preparation under non-thermodynamic equilibrium conditions should be considered.关键词
BiXO3/结构稳定性/第一性原理Key words
BiXO3/structural stability/first-principles引用本文复制引用
骆最芬,陈星源,林诗源,赵宇军..BiXO3（X=Cr，Mn，Fe，Ni）结构稳定性的第一性原理研究[J].物理学报,2013,(5):114-119,6.基金项目
国家自然科学基金(批准号:10674102,11174218)资助的课题.Project supported by the National Natural Science Foundation of China (Grant Nos.10674102,11174218) （批准号:10674102,11174218）
