标题： 一种在体 FeNi$_3$中的大反常霍尔效应和外尔节点：密度泛函理论研究 显示英文标题

标题： A large anomalous Hall effect and Weyl nodes in bulk FeNi$_3$: a density functional theory study

摘要： In this work, we report the study of electronic structure, magnetism, and the existence of Weyl nodes in a pristine bulk FeNi$_{3}$, a member of Fe-Ni inver alloy compounds, known as good metal catalysts with high activity and stability for water splitting for a very long time. Our observation of Weyl points in the bulk FeNi$_{3}$ may lead to a new technology to design highly efficient topological catalysts. While the previous literature \cite{PhysRev.97.304} mainly focused on the thermal and catalytic properties of FeNi$_{3}$ we report the interplay of Fe $d$-Ni $d$ hybridization and spin-orbit coupling give rise to the ferromagnetic Weyl nodes in the bulk FeNi$_{3}$. 我们的研究表明，块体FeNi$_{3}$的基态是一种外尔金属，在远离高对称性$k$-点的费米能级处具有大量外尔节点。 此外，我们预测在基态下的大本征反常霍尔电导率约为$10000~S/m$。 另外，我们展示了在自洽费米能级之上和之下沿高对称性$k$-点$~0.2eV$和$~0.05eV$存在外尔节点，这可能通过电子或空穴掺杂，或者外部扰动来实现。 在本文中，FeNi$_{3}$已经被研究，以使用第一性原理密度泛函理论和随后的基于Wannier90的紧束缚方法来探索这种情形。 此外，我们报告了在费米能级之上存在两种类型的外尔锥，即I型和II型，$~0.2eV$。 我们的报告提供了一种现实材料，以进一步探索与外尔锥相关的本征特性以及自旋电子学应用。 显示英文摘要

摘要： In this work, we report the study of electronic structure, magnetism, and the existence of Weyl nodes in a pristine bulk FeNi$_{3}$, a member of Fe-Ni inver alloy compounds, known as good metal catalysts with high activity and stability for water splitting for a very long time. Our observation of Weyl points in the bulk FeNi$_{3}$ may lead to a new technology to design highly efficient topological catalysts. While the previous literature \cite{PhysRev.97.304} mainly focused on the thermal and catalytic properties of FeNi$_{3}$ we report the interplay of Fe $d$-Ni $d$ hybridization and spin-orbit coupling give rise to the ferromagnetic Weyl nodes in the bulk FeNi$_{3}$. Our study shows that the ground state of the bulk FeNi$_{3}$ is a Weyl metal with a large number of Weyl nodes at the Fermi energy away from high-symmetry $k$-points. Furthermore, we predict a large intrinsic anomalous Hall conductivity of about $10000~S/m$ at the ground state. In addition, we show the existence of Weyl nodes along the high symmetry $k$-points $~0.2eV$ above and $~0.05eV$ below self-consistent Fermi level that may be achieved either by the electron or hole doping, or by external perturbation. In this article, FeNi$_{3}$ has been studied to explore this scenario using first-principles density functional theory and subsequent Wannier90-based tight-binding method. Furthermore, we report the existence of two types of Weyl cones, type-I and type-II, $~0.2eV$ above the Fermi level. Our report provides a realistic material to further explore the intrinsic properties related to Weyl cones, and the spintronic applications.