发表机构
Department of Physics and Astronomy & Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588-0299, USA（内布拉斯加大学林肯分校物理与天文学系及内布拉斯加材料纳米科学中心）
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结合实验评估，揭示外延应变是RuO2实现交变磁性的关键条件，并预测了稳定该磁态的基底取向及掺杂调控途径。
AI 中文摘要
金红石结构RuO2的磁性基态仍存在争议，这引发了一个核心问题：在何种结构和化学条件下，这种材料能够支持交变磁性？我们通过结合对实验和理论研究的批判性评估，以及对外延应变、点缺陷、掺杂和界面的第一性原理计算来回答这一问题。文献中报道的体敏感测量结果与非磁性基态一致，而薄膜中的磁性特征强烈依赖于其结构环境，并不一定确立均匀的交变磁有序。我们的计算确定，在所考察的条件中，基底施加的外延应变是促进交变磁性的主要因素，并预测了几种基底取向组合能够稳定交变磁性基态。载流子掺杂和化学替代以不同方式修饰这种应变诱导的磁性。均匀的空穴掺杂增强了磁性倾向，而Ru空位则收益甚微，并可能通过局部结构畸变削弱磁性状态。相比之下，Cr或Mn替代增强了Ru磁矩，并进一步稳定了应变交变磁相。这些结果区分了载流子掺杂与局部结构和化学变化的影响，并为在RuO2薄膜中实现交变磁性提供了具体途径。
英文摘要
The magnetic ground state of rutile RuO2 remains disputed, raising a central question: under what structural and chemical conditions can this material support altermagnetism? We address this question by combining a critical assessment of experimental and theoretical studies with first-principles calculations of epitaxial strain, point defects, doping, and interfaces. Bulk-sensitive measurements reported in the literature are consistent with a nonmagnetic ground state, while magnetic signatures in thin films depend strongly on their structural environment and do not necessarily establish homogeneous altermagnetic order. Our calculations identify substrate-imposed epitaxial strain as the leading factor favoring altermagnetism among the conditions examined and predict several substrate-orientation combinations that stabilize an altermagnetic ground state. Carrier doping and chemical substitution modify this strain-induced magnetism in distinct ways. Uniform hole doping strengthens the magnetic tendency, whereas Ru vacancies provide little benefit and can weaken the magnetic state through local structural distortions. Cr or Mn substitution, by contrast, enhances Ru magnetic moments and further stabilizes the strained altermagnetic phase. These results distinguish the effects of carrier doping from those of local structural and chemical changes and identify concrete routes to realizing altermagnetism in RuO2 films.
Comments21 pages, 9 figures
