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

TL;DR

This study uses density functional theory to reveal Weyl nodes and a large anomalous Hall effect in bulk FeNi3, suggesting potential for topological catalysts and spintronic applications.

Contribution

It uncovers the presence of Weyl nodes and large anomalous Hall conductivity in FeNi3, a material previously studied mainly for catalytic properties, highlighting its topological features.

Findings

Weyl nodes exist in bulk FeNi3 at the Fermi level.

Large intrinsic anomalous Hall conductivity (~10000 S/m) predicted.

Presence of type-I and type-II Weyl cones above the Fermi level.

Abstract

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.