In the context of the development of materials, morphology control represents an important tool for tuning their properties, thus enabling their application on photocatalysis, energy conversion and other areas. In this work, DFT/B3LYP methodology was carried out to investigate the surface structure and the electronic, ferroelectric and magnetic properties of low index surfaces of the multiferroic PbNiO 3 material at the R3c crystalline phase. The results indicate that the surface energy increases in the following the order (110) < (012) < (111) < (001) < (101) < (100). These results allow us to predict the available morphologies, finding that six theoretical morphologies correspond to those reported experimentally, while nine morphologies have not yet been reported experimentally. The properties of the exposed surfaces for each morphology can be associated with the number of oxygen vacancies ( V 0 ), and the presence of uncoordinated [NiO 6 ] and [PbO 6 ] clusters.

中文翻译：

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镍酸铅多铁性表面和形态特性的理论研究：空位依赖性

在材料开发的背景下，形态控制是调整其性能的重要工具，从而使其能够应用于光催化、能量转换等领域。在这项工作中，采用 DFT/B3LYP 方法研究了多铁性 PbNiO 3 材料在 R3c 晶相的低折射率表面的表面结构和电子、铁电和磁性能。结果表明表面能按以下顺序增加 (110) < (012) < (111) < (001) < (101) < (100)。这些结果使我们能够预测可用的形态，发现六种理论形态对应于实验报告的形态，而九种形态尚未通过实验报道。