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arXiv · 2202.00742

Ferromagnetism in armchair graphene nanoribbon heterostructures

P. A. Almeida·L. S. Sousa·Tome M. Schmidt·G. B. Martins
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Abstract

We study the properties of flat-bands that appear in a heterostructure composed of strands of different widths of graphene armchair nanoribbons. One of the flat-bands is reminiscent of the one that appears in pristine armchair nanoribbons and has its origin in a quantum mechanical destructive interference effect, dubbed `Wannier orbital states' by Lin et al. in Phys. Rev. B 79, 035405 (2009). The additional flat-bands found in these heterostructures, some reasonably closer to the Fermi level, seem to be generated by a similar interference process. After doing a thorough tight-binding analysis of the band structures of the different kinds of heterostructures, focusing in the properties of the flat-bands, we use Density Functional Theory to study the possibility of magnetic ground states when placing, through doping, the Fermi energy close to the different flat-bands. Our DFT results confirmed the expectation that these heterostructures, after being appropriately hole-doped, develop a ferromagnetic ground state that seems to require, as in the case of pristine armchair nanoribbons, the presence of a dispersive band crossing the flat-band. In addition, we found a remarkable agreement between the tight-binding and DFT results for the charge density distribution of the so-called Wannier orbital states.

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P. A. Almeida, L. S. Sousa, Tome M. Schmidt, G. B. Martins. 2022-02-01. Ferromagnetism in armchair graphene nanoribbon heterostructures. https://doi.org/10.1103/physrevb.105.054416

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