BiXO_3(X=Cr,Mn,Fe,Ni)结构稳定性的第一性原理研究  

Theoretical study of structural stabilities of BiXO_3(X=Cr,Mn,Fe,Ni)

作　　者：骆最芬[1] 陈星源[2] 林诗源[2] 赵宇军[2] 

机构地区：[1]贵州民族大学理学院,贵阳550025 [2]华南理工大学理学院应用物理系,广州510641

出　　处：《物理学报》2013年第5期114-119,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:11174082)资助的课题~~

摘　　要：本文采用基于密度泛函理论的广义梯度近似方法和赝势平面波法的第一性原理计算及化学势的热力学平衡原理,对BiXO3(X=Cr,Mn,Fe,Ni)的结构稳定性进行了仔细的研究.结果表明,这四种多铁化合物中,BiFeO3最稳定,BiCrO3次之,而BiMnO3和BiNiO3则很难在热平衡条件下稳定,因此在样品制备中要多考虑热平衡之外的手段.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 

分 类 号：O469[理学—凝聚态物理]