中文摘要：

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，BiXO3最稳定，BiXO3次之，而BiXO3和BiXO3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．

英文摘要：

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.