Systematic {\it ab initio} study of the magnetic and electronic properties of all 3d transition metal linear and zigzag nanowires

TL;DR

This study systematically investigates the magnetic and electronic properties of all 3d transition metal nanowires in linear and zigzag forms, revealing stable magnetic states, high spin polarization, and significant magnetic anisotropy.

Contribution

It provides a comprehensive ab initio analysis of 3d transition metal nanowires, highlighting their magnetic stability, anisotropy, and electronic properties in different geometries.

Findings

All zigzag chains except Ni and Fe are more stable than linear ones.

Most chains exhibit ferromagnetic states with high spin polarization.

Ni linear chain has an exceptionally large magnetic anisotropy (~12 meV/atom).

Abstract

It is found that all the zigzag chains except the nonmagnetic (NM) Ni and antiferromagnetic (AF) Fe chains which form a twisted two-legger ladder, look like a corner-sharing triangle ribbon, and have a lower total energy than the corresponding linear chains. All the 3d transition metals in both linear and zigzag structures have a stable or metastable ferromagnetic (FM) state. The electronic spin-polarization at the Fermi level in the FM Sc, V, Mn, Fe, Co and Ni linear chains is close to 90% or above. In the zigzag structure, the AF state is more stable than the FM state only in the Cr chain. It is found that the shape anisotropy energy may be comparable to the electronic one and always prefers the axial magnetization in both the linear and zigzag structures. In the zigzag chains, there is also a pronounced shape anisotropy in the plane perpendicular to the chain axis. Remarkably, the axial magnetic anisotropy in the FM Ni linear chain is gigantic, being ~12 meV/atom. Interestingly, there is a spin-reorientation transition in the FM Fe and Co linear chains when the chains are compressed or elongated. Large orbital magnetic moment is found in the FM Fe, Co and Ni linear chains.