Structure and magnetism of disordered carbon

TL;DR

This study explores the relationship between disordered carbon structures and magnetism, identifying minimal structural features that may lead to magnetic properties in elemental carbon.

Contribution

It performs a large-scale computational search for stable disordered carbon structures and analyzes their magnetic properties using graph theory, revealing potential structural origins of magnetism.

Findings

Approximately 1% of structures exhibit magnetic moments.

Minimal structural requirements for magnetism include three-fold and four-fold coordinated atoms.

Detailed analysis of promising magnetic structures is provided.

Abstract

Motivated by the observation of ferromagnetism in carbon foams, a massive search for (meta)stable disorder structures of elemental carbon is performed by a generate and test approach. We use the Density Functional based program SIESTA to optimize the structures and calculate the electronic spectra and spin densities. About 1% of the 24000 optimized structures presents magnetic moments, a necessary but not sufficient condition for intrinsic magnetic order. We analyze the results using elements of graph theory. Although the relation between structure and the occurrence of magnetic moments is not yet fully clarified, we give some minimal requirements for this possibility, such as the existence of three-fold coordinated atoms surrounded by four-fold coordinated atoms. We discuss in detail the most promising structures.