Magnetic moment and magnetic anisotropy of linear and zigzag 4{\it d} and 5{\it d} transition metal nanowires: First-principles calculations

TL;DR

This study uses first-principles calculations to explore the magnetic properties and anisotropy of 4d and 5d transition metal nanowires, revealing large magnetic moments, anisotropy energies, and potential applications in high-density magnetic storage.

Contribution

It provides a comprehensive ab initio analysis of magnetic moments, anisotropy, and structural stability of transition metal nanowires, highlighting their potential for advanced magnetic devices.

Findings

Most TM chains are stable in zigzag form and exhibit magnetic states.

Large magnetic anisotropy energies found, especially in Ru, Re, Rh, and Ir chains.

Colossal magnetic anisotropy prevents magnetization rotation in several chains.

Abstract

An extensive {\it ab initio} study of the physical properties of both linear and zigzag atomic chains of all 4$d$ and 5$d$ transition metals (TM) within the GGA by using the accurate PAW method, has been carried out. All the TM linear chains are found to be unstable against the corresponding zigzag structures. All the TM chains, except Nb, Ag and La, have a stable (or metastable) magnetic state in either the linear or zigzag or both structures. Magnetic states appear also in the sufficiently stretched Nb and La linear chains and in the largely compressed Y and La chains. The spin magnetic moments in the Mo, Tc, Ru, Rh, W, Re chains could be large ($\geq$1.0 $\mu_B$/atom). Structural transformation from the linear to zigzag chains could suppress the magnetism already in the linear chain, induce the magnetism in the zigzag structure, and also cause a change of the magnetic state (ferromagnetic to antiferroamgetic or vice verse). The calculations including the spin-orbit coupling reveal that the orbital moments in the Zr, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir and Pt chains could be rather large ($\geq$0.1 $\mu_B$/atom). Importantly, large magnetic anisotropy energy ($\geq$1.0 meV/atom) is found in most of the magnetic TM chains, suggesting that these nanowires could have fascinating applications in ultrahigh density magnetic memories and hard disks. In particular, giant magnetic anisotropy energy ($\geq$10.0 meV/atom) could appear in the Ru, Re, Rh, and Ir chains. Furthermore, the magnetic anisotropy energy in several elongated linear chains could be as large as 40.0 meV/atom. A spin-reorientation transition occurs in the Ru, Ir, Ta, Zr, La and Zr, Ru, La, Ta and Ir linear chains when they are elongated. Remarkably, all the 5$d$ as well as Tc and Pd chains show the colossal magnetic anisotropy (i.e., it is impossible to rotate magnetization into certain directions). Finally, the electronic band structure and density of states of the nanowires have also been calculated in order to understand the electronic origin of the large magnetic anisotropy and orbital magnetic moment as well as to estimate the conduction electron spin polarization.