Zhang Yun, Xu Xiaojie
North Carolina State University, Raleigh, NC 27695, USA.
Heliyon. 2021 Jul 15;7(7):e07601. doi: 10.1016/j.heliyon.2021.e07601. eCollection 2021 Jul.
Perovskites having the chemical formulae of ABX are promising candidates for various electronic, magnetic, and thermal applications. One of the important structural factors is (the lattice constant), which represents the unit cell size. The variation in the lattice constant is a combined result of interactions between different ions, determined by valence electrons and ionic radii. The size and stability of unit cells have important influences on structural stabilities, bandgap structures, and therefore performance of materials. To obtain the lattice constant of cubic perovskites without going through experimental efforts such as synthesis and measurements, we construct a model based on Gaussian process regressions for cubic perovskite lattice constant predictions. The model utilizes the number of valence electrons as well as ionic radii of alloying elements as predictors. A total of 149 cubic perovskites containing fluorides, chlorides, and bromides with cation combinations of AB, as well as oxides with cation combinations of AB, AB, and AB are explored. The model demonstrates good performance in terms of stabilities and accuracy, and thus could be a rapid approach to estimate lattice constants.
化学式为ABX的钙钛矿是各种电子、磁性和热应用的有前途的候选材料。重要的结构因素之一是（晶格常数），它代表晶胞尺寸。晶格常数的变化是不同离子之间相互作用的综合结果，由价电子和离子半径决定。晶胞的大小和稳定性对结构稳定性、带隙结构以及材料的性能有重要影响。为了在不进行诸如合成和测量等实验工作的情况下获得立方钙钛矿的晶格常数，我们构建了一个基于高斯过程回归的模型来预测立方钙钛矿的晶格常数。该模型利用价电子数以及合金元素的离子半径作为预测因子。总共探索了149种立方钙钛矿，包括含氟化物、氯化物和溴化物且阳离子组合为AB的，以及阳离子组合为AB、AB和AB的氧化物。该模型在稳定性和准确性方面表现良好，因此可能是一种估计晶格常数的快速方法。
