Abstract Magnetic materials are of great interest due to their widespread applications in various technologies. Precise control of different aspects of the morphology and magnetic properties is a key aspect in establishing their relationship with material shapes and sizes. In this work, the density functional theory (DFT) is applied to investigate the surface structure and magnetic properties of low-index (1 1 0), (1 0 1), (1 0 0), (0 0 1), (1 1 1), (0 1 2) surfaces of ATiO3 (A = Mn, Fe, Ni) multiferroic materials. In particular, a theoretical approach, based on the Wulff construction and magnetization density (M) index, is applied to infer the relationship between the morphology and surface magnetism. The results indicate that the magnetic properties of ATiO3 materials can be controlled by the presence of exposed surfaces. In particular, the (0 0 1) and (1 1 1) surfaces are found to be adequate to enhance the superficial magnetism. The underlying reasons behind such mechanism are discussed from the perspective of uncompensated spins and charge-transfer processes along the exposed surfaces. This investigation suggests that the morphology-oriented ATiO3 materials are good candidates for superior multiferroic applications.

中文翻译：

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通过形貌控制 ATiO3 (A = Mn, Fe, Ni) 多铁性材料来提高磁性

摘要 磁性材料因其在各种技术中的广泛应用而备受关注。精确控制形态和磁性的不同方面是建立它们与材料形状和尺寸关系的关键方面。在这项工作中，密度泛函理论 (DFT) 被应用于研究低指数 (1 1 0), (1 0 1), (1 0 0), (0 0 1), ( 1 1 1), (0 1 2) ATiO3 (A = Mn, Fe, Ni) 多铁性材料的表面。特别是，基于 Wulff 结构和磁化密度 (M) 指数的理论方法被应用于推断形态和表面磁性之间的关系。结果表明，ATiO3 材料的磁性能可以通过暴露表面的存在来控制。特别是，发现 (0 0 1) 和 (1 1 1) 表面足以增强表面磁性。从未补偿的自旋和沿暴露表面的电荷转移过程的角度讨论了这种机制背后的根本原因。这项研究表明，形态取向的 ATiO3 材料是优异的多铁性应用的良好候选者。