Induced magnetism by single carbon vacancies in a three-dimensional graphitic network: a supercell study

TL;DR

This study uses ab initio DFT calculations to investigate how single carbon vacancies induce magnetism in three-dimensional graphite, highlighting the importance of interlayer interactions in magnetic behavior.

Contribution

It provides a detailed analysis of vacancy-induced magnetism in 3-D graphite, emphasizing the role of interlayer interactions and supercell size effects.

Findings

Magnetic moments depend on vacancy type and supercell geometry.

Highest magnetic moment observed in 3x3x1 supercell.

No magnetic ordering in highly diluted 5x5x1 supercell.

Abstract

We present an ab initio DFT study of the magnetic moments that arise in graphite by creating single carbon vacancies in a 3-D graphite network, using a full potential, all electron, spin polarized electronic structure calculations. In previous reports the appearance of magnetic moments was explained in a 2-D graphene sheet just through the existence of the vacancies itself [1-5]. The dependence of the arising magnetic moment on the nature and geometry of the vacancies for different supercells is reported. We found that the highest value of magnetic moment is obtained for a 3x3x1 supercell and that the highly diluted 5x5x1 supercell shows no magnetic ordering. The results obtained in this manuscript are indicative of the importance of interlayer interactions present in a 3-D stacking. We conclude that this should not be underestimated when vacancies-based studies on magnetism in graphitic systems are carried out.