Spin-dependent electronic structure of transition-metal atomic chains adsorbed on single-wall carbon nanotubes

TL;DR

This study investigates how transition-metal atomic chains adsorbed on single-wall carbon nanotubes influence electronic and magnetic properties, revealing potential for spintronic applications through engineered nanomagnets with tunable spin polarization.

Contribution

It provides a systematic first-principles analysis of the spin-dependent electronic structure of TM chains on SWNTs, highlighting the effects of geometry, coverage, and strain on magnetic and electronic behavior.

Findings

All studied TM chains have ferromagnetic ground states.

Certain chains exhibit high spin polarization near the Fermi level.

Adsorbed chains can induce semiconducting or semimetallic properties depending on spin.

Abstract

We present a systematic study of the electronic and magnetic properties of transition-metal (TM) atomic chains adsorbed on the zigzag single-wall carbon nanotubes (SWNTs). We considered the adsorption on the external and internal wall of SWNT and examined the effect of the TM coverage and geometry on the binding energy and the spin polarization at the Fermi level. All those adsorbed chains studied have ferromagnetic ground state, but only their specific types and geometries demonstrated high spin polarization near the Fermi level. Their magnetic moment and binding energy in the ground state display interesting variation with the number of $d-$electrons of the TM atom. We also show that specific chains of transition metal atoms adsorbed on a SWNT can lead to semiconducting properties for the minority spin-bands, but semimetallic for the majority spin-bands. Spin-polarization is maintained even when the underlying SWNT is subjected to high radial strain. Spin-dependent electronic structure becomes discretized when TM atoms are adsorbed on finite segments of SWNTs. Once coupled with non-magnetic metal electrodes, these magnetic needles or nanomagnets can perform as spin-dependent resonant tunnelling devices. The electronic and magnetic properties of these nanomagnets can be engineered depending on the type and decoration of adsorbed TM atom as well as the size and symmetry of the tube. Our study is performed by using first-principles pseudopotential plane wave method within spin-polarized Density Functional Method.