Understanding the $sp$ magnetism in substitutional doped graphene

Abstract

Defect-induced magnetism in graphene has been predicted theoretically and observed experimentally. However, there are open questions about the origin of the magnetic behavior when substitutional impurities with $sp$ electrons are considered. The aim of this work is to contribute to the understanding of impurity-induced spin magnetism in doped graphene systems. Thus, the electronic structure and spin magnetic moments for substitutional doped graphene with impurities from groups IIIA (B, Al, and Ga) and VA (N, P, As, Sb, and Bi) of the periodic table were obtained within the framework of density functional theory. The nature of the magnetic ground state was determined from calculations of the total energy as a function of the spin magnetic moment using the fixed spin moment method. We show that the spontaneous magnetization in the studied systems arises from an electronic instability by the presence of a narrow impurity band at the Fermi level. Furthermore, we found that the emergence of spin polarization requires the impurity to introduce an extra electron to the graphene lattice and that the impurity-carbon hybridization is close to the $s{p}^3$ geometry. These features reveal that the charge doping sign and the hybridization degree play a fundamental role in the origin of $sp$ magnetism in substitutional doped graphene.

Accepted for publication in Physical Review B (14 June 2022) https://journals.aps.org/prb/

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