标题： 轻元素反磁性材料中极其强烈的自旋-轨道耦合效应 显示英文标题

标题： Extremely strong spin-orbit coupling effect in light-element altermagnetic materials

摘要： 自旋-轨道耦合是实现凝聚态物理学中许多新物理效应的关键。反铁磁材料具有实空间反铁磁性和倒空间铁磁性的双重性。尚未探索在轻元素反铁磁材料中实现强自旋-轨道耦合效应。在这项工作中，基于对称性分析，我们结合第一性原理电子结构计算和动力学平均场理论，证明了在轻元素反铁磁材料$\rm NiF_3$和$\rm FeCO_3$中存在强自旋-轨道耦合效应，并提出了一种实现这种有效自旋-轨道耦合的机制。该机制揭示了晶体对称性、电子占据、电负性、电子关联以及内禀自旋-轨道耦合的协同效应。我们的工作为寻找具有有效强自旋-轨道耦合的轻元素反铁磁材料提供了一种方法。 显示英文摘要

摘要： Spin-orbit coupling is a key to realize many novel physical effects in condensed matter physics. Altermagnetic materials possess the duality of real-space antiferromagnetism and reciprocal-space ferromagnetism. It has not been explored that achieving strong spin-orbit coupling effect in light-element altermagnetic materials. In this work, based on symmetry analysis, the first-principles electronic structure calculations plus Dynamical Mean Field Theory, we demonstrate that there is strong spin-orbit coupling effect in light-element altermagnetic materials $\rm NiF_3$ and $\rm FeCO_3$, and then propose a mechanism for realizing such effective spin-orbit coupling. This mechanism reveals the cooperative effect of crystal symmetry, electron occupation, electronegativity, electron correlation, and intrinsic spin-orbit coupling. Our work provides an approach for searching light-element altermagnetic materials with an effective strong spin-orbit coupling.