标题： 反键合和电子不稳定性在GdRu2X2（X = Si，Ge，Sn）中的研究：开发中心对称Skyrmion材料的新途径 显示英文标题

标题： Antibonding and Electronic Instabilities in GdRu2X2 (X = Si, Ge, Sn): A New Pathway Toward Developing Centrosymmetric Skyrmion Materials

摘要： 化学键是解锁磁性材料在未来信息技术中潜力的关键。 磁斯kyrmions是一种拓扑保护的纳米级自旋结构，可以实现高密度低功耗的基于自旋的电子设备。 尽管人们对发现新的skyrmion载体及其表征越来越感兴趣，但skyrmion形成的电子起源仍然未知。 在这里，我们研究GdRu2X2（X = Si，Ge，Sn）作为模型系统，以研究化学键、电子不稳定性以及skyrmions演化的临界温度和磁场之间的联系。 GdRu2X2的电子结构特性由化学键、费米面分析和能量密度函数来表征。 随着X-p轨道从Si-3p扩展到Ge-4p和Sn-5p，Gd自旋与[Ru2X2]导电层之间的相互作用得到改善，且不稳定的能量贡献增加。 GdRu2Si2具有费米面嵌套（FSN）矢量 [Q = (q, 0, 0)]，而GdRu2Ge2表现出两个不等价的FSN矢量 [Q = (q, 0, 0); QA = (q, q, 0)]，GdRu2Sn2则具有多个Q矢量。 此外，随着X的变化，Gd平面中的竞争铁磁和反铁磁交换相互作用变得更加明显。 这些结果揭示了电子不稳定性、竞争相互作用强度以及skyrmions出现的温度和磁场条件之间的某些相关性。 这项工作展示了化学键和电子结构如何在原本不可能的情况下，为理解和开发skyrmions提供了一个新的框架。 显示英文摘要

摘要： Chemical bonding is key to unlocking the potential of magnetic materials for future information technology. Magnetic skyrmions are topologically protected nano-sized spin textures that can enable high-density low-power spin-based electronics. Despite increasing interest in the discovery of new skyrmion hosts and their characterization, the electronic origins of the skyrmion formation remain unknown. Here, we study GdRu2X2 (X = Si, Ge, Sn) as a model system to study the connection among chemical bonding, electronic instability, and the critical temperature and magnetic field at which skyrmions evolve. The nature of the electronic structure of GdRu2X2 is characterized by chemical bonding, Fermi surface analysis, and density of energy function. As X-p orbitals become more extended from Si-3p to Ge-4p and Sn-5p, improved interactions between the Gd spins and the [Ru2X2] conduction layer and increased destabilizing energy contributions are obtained. GdRu2Si2 possesses a Fermi surface nesting (FSN) vector [Q = (q, 0, 0)], whereas GdRu2Ge2 displays two inequivalent FSN vectors [Q = (q, 0, 0); QA = (q, q, 0)] and GdRu2Sn2 features multiple Q vectors. In addition, competing ferromagnetic and antiferromagnetic exchange interactions in the Gd plane become more pronounced as a function of X. These results reveal some correlation among the electronic instability, the competing interaction strength, and the temperature and magnetic field conditions at which the skyrmions emerge. This work demonstrates how chemical bonding and electronic structure enable a new framework for understanding and developing skyrmions under desired conditions that would otherwise be impossible.