Spin-Strain Phase Diagram of Defective Graphene

TL;DR

This study uses first-principles calculations to explore how isotropic strain affects the magnetic properties of monovacancies in defective graphene, revealing strain-controlled magnetic transitions linked to atomic structural changes.

Contribution

It provides the first detailed analysis of how isotropic strain influences the spin moments and atomic structure of vacancies in graphene, highlighting strain as a tool to control defect magnetism.

Findings

Spin moment increases from 1.5 to 2 μ_B under tension.

Vacancy becomes non-magnetic when compressed more than 2%.

Rippling and structural reconstruction occur under compression.

Abstract

Using calculations on defective graphene from first principles, we herein consider the dependence of the properties of the monovacancy of graphene under isotropic strain, with a particular focus on spin moments. At zero strain, the vacancy shows a spin moment of 1.5 $\mu_B$ that increases to $\sim$2 $\mu_B$ when the graphene is in tension. The changes are more dramatic under compression, in that the vacancy becomes non-magnetic when graphene is compressed more than 2%. This transition is linked to changes in the atomic structure that occurs around vacancies, and is associated with the formation of ripples. For compressions slightly greater than 3%, this rippling leads to the formation of a heavily reconstructed vacancy structure that consists of two deformed hexagons and pentagons. Our results suggest that any defect-induced magnetism that occurs in graphene can be controlled by applying a strain, or some other mechanical deformations.