The structure, elastic properties, thermal expansion, and thermal conductivity of the orthorhombic-structured A3+B3+O3 perovskites are determined using atomistic simulations with classical potentials. When considered as pseudo-cubic monoclinic systems, they show relatively small deviations in structure and properties from their cubic perovskite parent phase. The variations in properties are shown to be related to the magnitude of the tilting of the BO6 octahedra, which in turn is related to the relative sizes of the A and B ions, as encapsulated in the tolerance factor.
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机译：正交晶系A 3 + B 3 + O 3 钙钛矿的结构，弹性性能，热膨胀系数和导热系数可通过以下方法确定具有经典潜力的原子模拟。当被认为是伪立方单斜晶系时，它们的立方钙钛矿母相在结构和性质上显示出相对较小的偏差。如图所示，特性的变化与BO 6 八面体的倾斜幅度有关，而八面体的倾斜程度又与A和B离子的相对尺寸有关，封装在公差因子中。
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