发表机构
Instituto de Física “Ing. Luis Rivera Terrazas”, Benemérita Universidad Autónoma de Puebla; Facultad de Ingeniería, Benemérita Universidad Autónoma de Puebla（普埃布拉自治大学路易斯·里韦拉·特拉亚斯物理研究所; 普埃布拉自治大学工程学院）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本研究通过第一性原理计算揭示二维CeN单层在保持稳定性的同时，因维度降低显著改变电子结构与磁性，其局域4f态与自旋相关性质为二维磁性与自旋电子学提供新平台。
AI 中文摘要
本文利用第一性原理计算，研究了源自体相岩盐结构CeN(111)表面的新型CeN单层膜的结构稳定性以及电子和磁性质。维度降低引起了局域原子环境的显著变化，将Ce-N配位数从体相中的六重配位降低到单层中的三重配位，并缩短了Ce-N键长，同时保持了基本平面的六角结构。此外，电子和磁性质也发生了显著改变，这可能对实际应用有用。我们研究了铁磁（FM）和反铁磁（AFM）两种构型，发现它们都具有强束缚性，其中铁磁态的能量略低。磁矩主要局域在Ce原子上，主要来源于Ce 4f态。电子结构还表现出对磁有序的显著依赖性，突出了局域4f态与系统自旋相关电子性质之间的联系。此外，计算得到的弹性质证实了单层的机械稳定性，而声子计算支持其动力学稳定性。从头算分子动力学模拟进一步表明，该二维结构在有限温度条件下保持其完整性。总的来说，这些结果表明，维度降低显著改变了CeN的结构、电子和磁行为，而不损害所得二维晶格的稳定性。结构鲁棒性、局域Ce 4f磁性以及自旋相关电子性质的结合，使得CeN单层成为在二维磁性和自旋相关应用中进一步探索的有趣系统。
英文摘要
In this work, the structural stability, and the electronic and magnetic properties of a novel CeN monolayer derived from the (111) surface of bulk rock salt CeN are investigated using first-principles calculations. Dimensional reduction produces substantial changes in the local atomic environment, decreasing the Ce-N coordination from sixfold in the bulk to threefold in the monolayer and shortening the Ce-N bond length, while preserving an essentially planar hexagonal structure. Moreover, the electronic and magnetic properties are significantly modified, which may be useful for practical applications. Both ferromagnetic (FM) and antiferromagnetic (AFM) configurations were investigated and found to be strongly bound, with the FM state slightly lower in energy. The magnetic moments are predominantly localized on the Ce atoms and mainly originated from the Ce 4f states. The electronic structure also exhibits a pronounced dependence on magnetic ordering, highlighting the connection between localized 4f states and the spin-dependent electronic properties of the system. In addition, the calculated elastic properties confirm the mechanical stability of the monolayer, while phonon calculations support its dynamical stability. Ab initio molecular dynamics simulations further indicate that the two-dimensional structure preserves its integrity under finite-temperature conditions. Overall, these results demonstrate that dimensional reduction significantly modifies the structural, electronic, and magnetic behavior of CeN without compromising the stability of the resulting two-dimensional lattice. The combination of structural robustness, localized Ce 4f magnetism, and spin-dependent electronic properties make the CeN monolayer an interesting system for further exploration in two-dimensional magnetism and spin-dependent applications.
