CAJ | 학술논문

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.
본문채용기우밀도범함이론적엄의제도근사방법화안세평면파법적제일성원리계산급화학세적열역학평형원리,대BiXO3(X=Cr, Mn, Fe, Ni)적결구은정성진행료자세적연구.결과표명,저사충다철화합물중, BiFeO3최은정, BiCrO3차지,이BiMnO3화BiNiO3칙흔난재열평형조건하은정,인차재양품제비중요다고필열평형지외적수단.
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.